Information card for entry 7221938

Structure parameters

• Chemical name: (S)-5-ethyl 2-methyl 1, 2, 3, 6 -tetrahydroazepino[4,5-b]indole-2,5-dicarboxylate
• Formula: C17 H18 N2 O4
• Calculated formula: C17 H18 N2 O4
• SMILES: C1(=CN[C@@H](Cc2c1[nH]c1ccccc21)C(=O)OC)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: 7.9602 ± 0.0007 Å
• b: 8.6689 ± 0.0007 Å
• c: 11.7774 ± 0.0011 Å
• α: 94.238 ± 0.005°
• β: 97.302 ± 0.006°
• γ: 96.834 ± 0.005°
• Cell volume: 797.12 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1953
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No