Identification code | 11 |
Empirical formula | C11H9N3O4S |
Formula weight | 279.27 |
Temperature/K | 294.37(10) |
Crystal system | monoclinic |
Space group | Pn |
a/Å | 6.7057(2) |
b/Å | 4.7543(2) |
c/Å | 17.7050(6) |
α/° | 90 |
β/° | 95.298(3) |
γ/° | 90 |
Volume/Å3 | 562.04(3) |
Z | 2 |
ρcalcg/cm3 | 1.650 |
μ/mm‑1 | 2.740 |
F(000) | 288.0 |
Crystal size/mm3 | 0.3 × 0.2 × 0.02 |
Radiation | Cu Kα (λ = 1.54184) |
2Θ range for data collection/° | 10.034 to 152.168 |
Index ranges | -8 ≤ h ≤ 7, -5 ≤ k ≤ 5, -21 ≤ l ≤ 19 |
Reflections collected | 1983 |
Independent reflections | 1499 [Rint = 0.0259, Rsigma = 0.0518] |
Data/restraints/parameters | 1499/2/176 |
Goodness-of-fit on F2 | 1.049 |
Final R indexes [I>=2σ (I)] | R1 = 0.0343, wR2 = 0.0815 |
Final R indexes [all data] | R1 = 0.0358, wR2 = 0.0833 |
Largest diff. peak/hole / e Å-3 | 0.28/-0.19 |
Flack parameter | -0.02(3) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
S11 | 5963.3(10) | 3490.3(19) | 4122.7(6) | 32.7(2) |
O1 | 6092(4) | 9890(6) | 5984.0(16) | 34.2(6) |
O2 | 7518(4) | 6811(7) | 5279.0(19) | 46.1(8) |
O3 | 6644(4) | 13645(7) | 7086.5(17) | 41.6(7) |
N14 | 2275(5) | 4989(7) | 3941.3(18) | 34.2(7) |
O4 | 9026(5) | -778(8) | 3466(2) | 52.9(8) |
N16 | 4943(6) | 120(8) | 2917(2) | 42.0(8) |
C2 | 5996(5) | 7972(8) | 5410(2) | 32.9(7) |
N13 | 2503(5) | 3037(7) | 3380.0(19) | 35.7(7) |
C8 | 4755(5) | 13383(8) | 6739(2) | 31.9(7) |
C3 | 4024(5) | 7484(8) | 4993(2) | 30.2(7) |
C12 | 4335(5) | 2041(8) | 3404(2) | 32.3(8) |
C10 | 2568(5) | 10964(8) | 5779(2) | 30.9(7) |
C9 | 4459(5) | 11393(8) | 6162(2) | 30.4(7) |
C15 | 3914(5) | 5473(8) | 4368(2) | 29.1(7) |
C6 | 1247(6) | 14559(9) | 6545(2) | 37.1(8) |
C4 | 2406(5) | 8886(8) | 5191(2) | 32.2(7) |
C7 | 3139(6) | 14958(9) | 6922(2) | 37.0(8) |
C5 | 955(6) | 12587(9) | 5981(2) | 35.4(8) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
S11 | 29.1(4) | 34.7(4) | 33.6(4) | -3.1(4) | -1.4(3) | 0.0(4) |
O1 | 26.7(12) | 38.6(15) | 36.2(13) | -7.5(12) | -2.8(10) | 1.5(10) |
O2 | 32.0(14) | 52.6(18) | 52.3(18) | -15.2(15) | -3.6(13) | 7.7(13) |
O3 | 36.7(15) | 50.3(17) | 35.8(14) | -10.9(13) | -7.0(12) | 0.7(12) |
N14 | 34.9(16) | 33.7(16) | 32.8(15) | -3.9(14) | -3.2(13) | 3.0(12) |
O4 | 38.5(16) | 54(2) | 65(2) | -0.2(18) | -2.6(15) | 0.0(14) |
N16 | 43.3(18) | 42.1(17) | 39.8(17) | -10.9(17) | 0.2(14) | 0.8(15) |
C2 | 29.6(17) | 35.2(18) | 33.4(17) | -0.6(15) | -0.4(14) | 1.3(14) |
N13 | 36.1(16) | 38.4(17) | 31.2(15) | -4.1(14) | -4.4(12) | 1.5(13) |
C8 | 29.8(17) | 38.1(19) | 27.1(16) | 2.3(15) | -0.9(13) | -4.3(15) |
C3 | 31.5(17) | 30.4(18) | 27.9(15) | 2.9(14) | -1.6(13) | -3.2(13) |
C12 | 34.5(18) | 32.5(18) | 29.2(17) | 1.4(15) | -0.1(14) | -3.6(14) |
C10 | 29.8(17) | 31.8(18) | 30.6(17) | 3.5(14) | 0.4(13) | -1.2(13) |
C9 | 28.8(16) | 32.2(18) | 29.8(16) | 3.3(14) | -0.2(13) | -0.6(13) |
C15 | 28.4(16) | 28.2(16) | 30.2(16) | 6.1(14) | -0.4(13) | 3.1(13) |
C6 | 35.6(19) | 38(2) | 38.5(19) | -1.4(16) | 7.2(15) | 4.3(15) |
C4 | 28.1(16) | 36.3(19) | 31.4(17) | 1.4(15) | -1.5(13) | -2.6(14) |
C7 | 41(2) | 37.8(19) | 32.2(18) | -1.8(16) | 4.1(15) | 0.7(17) |
C5 | 27.4(17) | 42(2) | 36.7(18) | 3.1(17) | 2.1(14) | 1.8(14) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
S11 | C12 | 1.740(4) | N13 | C12 | 1.313(5) | |
S11 | C15 | 1.754(4) | C8 | C9 | 1.393(5) | |
O1 | C2 | 1.363(5) | C8 | C7 | 1.380(6) | |
O1 | C9 | 1.368(5) | C3 | C15 | 1.459(5) | |
O2 | C2 | 1.202(5) | C3 | C4 | 1.347(5) | |
O3 | C8 | 1.362(5) | C10 | C9 | 1.396(5) | |
N14 | N13 | 1.378(5) | C10 | C4 | 1.432(5) | |
N14 | C15 | 1.296(5) | C10 | C5 | 1.402(5) | |
N16 | C12 | 1.345(5) | C6 | C7 | 1.391(6) | |
C2 | C3 | 1.472(5) | C6 | C5 | 1.370(6) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
C12 | S11 | C15 | 86.60(18) | N13 | C12 | N16 | 124.2(4) | |
C2 | O1 | C9 | 122.5(3) | C9 | C10 | C4 | 117.3(3) | |
C15 | N14 | N13 | 113.3(3) | C9 | C10 | C5 | 118.9(4) | |
O1 | C2 | C3 | 117.2(3) | C5 | C10 | C4 | 123.8(3) | |
O2 | C2 | O1 | 117.9(3) | O1 | C9 | C8 | 117.4(3) | |
O2 | C2 | C3 | 124.8(4) | O1 | C9 | C10 | 121.5(3) | |
C12 | N13 | N14 | 112.6(3) | C8 | C9 | C10 | 121.1(4) | |
O3 | C8 | C9 | 117.2(3) | N14 | C15 | S11 | 113.7(3) | |
O3 | C8 | C7 | 124.2(4) | N14 | C15 | C3 | 122.7(3) | |
C7 | C8 | C9 | 118.6(3) | C3 | C15 | S11 | 123.6(3) | |
C15 | C3 | C2 | 117.6(3) | C5 | C6 | C7 | 120.4(4) | |
C4 | C3 | C2 | 120.0(4) | C3 | C4 | C10 | 121.4(3) | |
C4 | C3 | C15 | 122.4(3) | C8 | C7 | C6 | 120.9(4) | |
N16 | C12 | S11 | 122.0(3) | C6 | C5 | C10 | 120.1(4) | |
N13 | C12 | S11 | 113.8(3) |
A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
---|---|---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | C15 | 178.8(3) | C9 | C8 | C7 | C6 | 0.5(6) | |
O1 | C2 | C3 | C4 | -0.7(5) | C9 | C10 | C4 | C3 | -2.6(5) | |
O2 | C2 | C3 | C15 | -1.0(6) | C9 | C10 | C5 | C6 | 0.1(6) | |
O2 | C2 | C3 | C4 | 179.5(4) | C15 | S11 | C12 | N16 | 179.3(4) | |
O3 | C8 | C9 | O1 | -0.8(5) | C15 | S11 | C12 | N13 | 0.5(3) | |
O3 | C8 | C9 | C10 | 179.4(3) | C15 | N14 | N13 | C12 | 1.1(5) | |
O3 | C8 | C7 | C6 | -179.6(4) | C15 | C3 | C4 | C10 | -176.5(3) | |
N14 | N13 | C12 | S11 | -1.0(4) | C4 | C3 | C15 | S11 | -176.9(3) | |
N14 | N13 | C12 | N16 | -179.7(4) | C4 | C3 | C15 | N14 | 3.0(6) | |
C2 | O1 | C9 | C8 | -177.3(3) | C4 | C10 | C9 | O1 | -0.1(5) | |
C2 | O1 | C9 | C10 | 2.5(6) | C4 | C10 | C9 | C8 | 179.7(4) | |
C2 | C3 | C15 | S11 | 3.6(5) | C4 | C10 | C5 | C6 | -179.1(4) | |
C2 | C3 | C15 | N14 | -176.5(4) | C7 | C8 | C9 | O1 | 179.1(4) | |
C2 | C3 | C4 | C10 | 3.0(6) | C7 | C8 | C9 | C10 | -0.7(6) | |
N13 | N14 | C15 | S11 | -0.7(4) | C7 | C6 | C5 | C10 | -0.3(6) | |
N13 | N14 | C15 | C3 | 179.4(3) | C5 | C10 | C9 | O1 | -179.4(3) | |
C12 | S11 | C15 | N14 | 0.1(3) | C5 | C10 | C9 | C8 | 0.4(6) | |
C12 | S11 | C15 | C3 | -180.0(3) | C5 | C10 | C4 | C3 | 176.6(4) | |
C9 | O1 | C2 | O2 | 177.8(4) | C5 | C6 | C7 | C8 | 0.0(6) | |
C9 | O1 | C2 | C3 | -2.1(5) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H3 | 6665.96 | 14904.25 | 7403.53 | 62 |
H4A | 9477.74 | -2263.32 | 3687.1 | 79 |
H4B | 9995.18 | 206.58 | 3335.49 | 79 |
H16A | 4111.17 | -532.99 | 2561.48 | 50 |
H16B | 6164.65 | -453.99 | 2961.38 | 50 |
H6 | 174.65 | 15638.28 | 6675.39 | 45 |
H4 | 1156.71 | 8497.19 | 4940.18 | 39 |
H7 | 3317.97 | 16304.09 | 7303.33 | 44 |
H5 | -314.44 | 12323.82 | 5732.79 | 43 |
Identification code | 11 |
Empirical formula | C11H9N3O4S |
Formula weight | 279.27 |
Temperature/K | 294.37(10) |
Crystal system | monoclinic |
Space group | Pn |
a/Å | 6.7057(2) |
b/Å | 4.7543(2) |
c/Å | 17.7050(6) |
α/° | 90 |
β/° | 95.298(3) |
γ/° | 90 |
Volume/Å3 | 562.04(3) |
Z | 2 |
ρcalcg/cm3 | 1.650 |
μ/mm‑1 | 2.740 |
F(000) | 288.0 |
Crystal size/mm3 | 0.3 × 0.2 × 0.02 |
Radiation | Cu Kα (λ = 1.54184) |
2Θ range for data collection/° | 10.034 to 152.168 |
Index ranges | -8 ≤ h ≤ 7, -5 ≤ k ≤ 5, -21 ≤ l ≤ 19 |
Reflections collected | 1983 |
Independent reflections | 1499 [Rint = 0.0259, Rsigma = 0.0518] |
Data/restraints/parameters | 1499/2/176 |
Goodness-of-fit on F2 | 1.049 |
Final R indexes [I>=2σ (I)] | R1 = 0.0343, wR2 = 0.0815 |
Final R indexes [all data] | R1 = 0.0358, wR2 = 0.0833 |
Largest diff. peak/hole / e Å-3 | 0.28/-0.19 |
Flack parameter | -0.02(3) |