Information card for entry 2230929

Structure parameters

• Common name: Cyclopenol
• Chemical name: 3'-(3-Hydroxyphenyl)-4-methylspiro[benzo[<i>e</i>][1,4]diazepine-3,2'- oxirane]-2,5(1<i>H</i>,4<i>H</i>)-dione
• Formula: C17 H14 N2 O4
• Calculated formula: C17 H14 N2 O4
• SMILES: O=C1N(C)[C@]2(O[C@H]2c2cc(O)ccc2)C(=O)Nc2c1cccc2
• Title of publication: 3'-(3-Hydroxyphenyl)-4-methylspiro[benzo[<i>e</i>][1,4]diazepine-3,2'-oxirane]-2,5(1<i>H</i>,4<i>H</i>)-dione
• Authors of publication: Liu, Jun-Liang; Hu, Zhi-Yu; Xu, Qing-Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1670
• a: 7.0066 ± 0.0002 Å
• b: 11.616 ± 0.0004 Å
• c: 9.1568 ± 0.0002 Å
• α: 90°
• β: 108.157 ± 0.001°
• γ: 90°
• Cell volume: 708.15 ± 0.04 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes