Information card for entry 7221936

Structure parameters

• Chemical name: (S)-ethyl 1-oxo-2-phenethyl-3-thioxo-1,2,3,7,12,12a-hexahydroimidazo[1',5':1,7]azepino[4,5-b]indole-6-carboxylate
• Formula: C25 H23 N3 O3 S
• Calculated formula: C25 H23 N3 O3 S
• SMILES: C1(=S)N2C=C(c3c(c4c(cccc4)[nH]3)CC2C(=O)N1CCc1ccccc1)C(=O)OCC
• 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: 12.6842 ± 0.0005 Å
• b: 20.3035 ± 0.0008 Å
• c: 8.2806 ± 0.0003 Å
• α: 90°
• β: 99.772 ± 0.002°
• γ: 90°
• Cell volume: 2101.59 ± 0.14 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: 0.055
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No