Information card for entry 4035273

Structure parameters

• Formula: C21 H20 N O3
• Calculated formula: C21 H21 N O3
• SMILES: O(C(=O)/C(=C/c1ccc(OC)cc1)Cc1n(c2c(c1)cccc2)C)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: 5.53904 ± 0.00013 Å
• b: 21.578 ± 0.0005 Å
• c: 14.5887 ± 0.0004 Å
• α: 90°
• β: 92.1946 ± 0.0013°
• γ: 90°
• Cell volume: 1742.38 ± 0.07 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No