Information card for entry 1502455

Structure parameters

• Formula: C18 H13 N3 O
• Calculated formula: C18 H13 N3 O
• SMILES: O1C(=C([C@@H](c2c3c([nH]c2)cccc3)c2c1cccc2)C#N)N
• Title of publication: Enantioselective one-pot synthesis of 2-amino-4-(indol-3-yl)-4H-chromenes.
• Authors of publication: Chen, Weiliang; Cai, Yunfei; Fu, Xuan; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4910 - 4913
• a: 9.896 ± 0.002 Å
• b: 11.39 ± 0.002 Å
• c: 12.46 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1404.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No