Information card for entry 7221937

Structure parameters

• Common name: (S)-ethyl 2-(4-chlorophenyl)-1,3-dioxo-1,2,3,7,12,12a-hexahydroimidazo[1',5':1,7]azepino[4,5-b]indole-6-carboxylate
• Chemical name: PD-N4-17
• Formula: C23 H16 Cl N3 O4
• Calculated formula: C23 H16 Cl N3 O4
• SMILES: Clc1ccc(N2C(=O)N3C=C(C(=O)OCC)c4[nH]c5c(c4CC3C2=O)cccc5)cc1
• Title of publication: Design, synthesis and diversification of natural product-inspired hydantoin-fused tetrahydroazepino indoles
• Authors of publication: Barve, Indrajeet J.; Dalvi, Prashant B.; Thikekar, Tushar Ulhas; Chanda, Kaushik; Liu, Yu-Li; Fang, Chiu-Ping; Liu, Chia-Chen; Sun, Chung-Ming
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 89
• Pages of publication: 73169
• a: 6.654 ± 0.0003 Å
• b: 12.6487 ± 0.0007 Å
• c: 23.3926 ± 0.0013 Å
• α: 90°
• β: 97.152 ± 0.003°
• γ: 90°
• Cell volume: 1953.51 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1359
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2415
• Weighted residual factors for all reflections included in the refinement: 0.2862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No