Information card for entry 4035271

Structure parameters

• Formula: C29 H25 N O2
• Calculated formula: C29 H25 N O2
• SMILES: O(C(=O)[C@H]1CC2=C(c3c(cccc3)[C@]2(c2ccccc2)C)c2c3c(n(c2)C)cccc13)C.O(C(=O)[C@@H]1CC2=C(c3c(cccc3)[C@@]2(c2ccccc2)C)c2c3c(n(c2)C)cccc13)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: 14.578 ± 0.0004 Å
• b: 12.8873 ± 0.0003 Å
• c: 23.6203 ± 0.0006 Å
• α: 90°
• β: 103.735 ± 0.0012°
• γ: 90°
• Cell volume: 4310.68 ± 0.19 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 4
• 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: 0.1786
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2299
• Weighted residual factors for all reflections included in the refinement: 0.3115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No