Information card for entry 2221583

Structure parameters

• Chemical name: 13-Hydroxy-4,16-dimethyl-4,16- diazapentacyclo[12.3.1.0^1,5^.0^5,13^.0^7,12^]octadeca- 7(12),8,10-triene-6,18-dione
• Formula: C18 H20 N2 O3
• Calculated formula: C18 H20 N2 O3
• SMILES: C1(=O)[C@@]23CN(C[C@@H]1[C@]1([C@@]2(C(=O)c2c1cccc2)N(CC3)C)O)C.C1(=O)[C@]23CN(C[C@H]1[C@@]1([C@]2(C(=O)c2c1cccc2)N(CC3)C)O)C
• Title of publication: 13-Hydroxy-4,16-dimethyl-4,16-diazapentacyclo[12.3.1.0^1,5^.0^5,13^.0^7,12^]octadeca-7(12),8,10-triene-6,18-dione
• Authors of publication: Suresh, J.; Gurunathan, K.; Kumar, R. Suresh; Perumal, S.; Lakshman, P. L. Nilantha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1163 - o1164
• a: 11.0862 ± 0.0005 Å
• b: 11.6152 ± 0.0005 Å
• c: 12.567 ± 0.0006 Å
• α: 90°
• β: 102.851 ± 0.009°
• γ: 90°
• Cell volume: 1577.7 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes