Information card for entry 4035272

Structure parameters

• Formula: C29 H27 N O3
• Calculated formula: C29 H27 N O3
• SMILES: O(C(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)C=C(c2ccccc2)c2c3c(n(c2C1)C)cccc3)C.O(C(=O)[C@H]1[C@H](c2ccc(OC)cc2)C=C(c2ccccc2)c2c3c(n(c2C1)C)cccc3)C
• Title of publication: Cyclohepta[ b]indole Synthesis through [5 + 2] Cycloaddition: Bifunctional Indium(III)-Catalyzed Stereoselective Construction of 7-Membered Ring Fused Indoles.
• Authors of publication: Takeda, Takuya; Harada, Shinji; Okabe, Akito; Nishida, Atsushi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11541 - 11551
• a: 20.435 ± 0.0004 Å
• b: 9.87597 ± 0.00018 Å
• c: 22.7727 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4595.88 ± 0.15 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1764
• Residual factor for significantly intense reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.271
• Weighted residual factors for all reflections included in the refinement: 0.364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No