Information card for entry 1513249

Structure parameters

• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: n1ccc(c2c3ccccc3[nH]c12)C(=O)OC
• Title of publication: A New Route to α-Carbolines Based on 6π-Electrocyclization of Indole-3-alkenyl Oximes.
• Authors of publication: Markey, Sophie J.; Lewis, William; Moody, Christopher J.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 6306 - 6308
• a: 16.051 ± 0.003 Å
• b: 4.7507 ± 0.0006 Å
• c: 15.792 ± 0.003 Å
• α: 90°
• β: 119.12 ± 0.02°
• γ: 90°
• Cell volume: 1052 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0443
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No