Information card for entry 4514893

Structure parameters

• Chemical name: 14-(4-ethylbenzoyl)-4a,8-dimethyl-3,4,4a,6,7,13a-hexahydro-4,7-methanobenzo[2,3][1,4]oxazepino[4,5- a]indol-2(1 H)-one
• Formula: C28 H29 N O3
• Calculated formula: C28 H29 N O3
• SMILES: c12ccccc1c(c1[C@@H]3[C@H]([C@H]4[C@@]([C@H](CC(=O)C4)n21)(C)OC3)C(=O)c1ccc(cc1)CC)C.c12ccccc1c(c1[C@H]3[C@@H]([C@@H]4[C@]([C@@H](CC(=O)C4)n21)(C)OC3)C(=O)c1ccc(cc1)CC)C
• Title of publication: Stereoselective Desymmetrization of Cyclohexadienone-Tethered Enones: Efficient Access to Highly Strained Polycyclic Indoles
• Authors of publication: Thopate, Satish B.; Jadhav, Sandip B.; Nanubolu, Jagadeesh Babu; Chegondi, Rambabu
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 10012
• a: 19.6581 ± 0.0013 Å
• b: 8.4966 ± 0.0004 Å
• c: 27.1209 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4529.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1703
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No