Information card for entry 4036333

Structure parameters

• Formula: C14 H11 N O
• Calculated formula: C14 H11 N O
• SMILES: O=C1/C(=C/c2[nH]ccc2)Cc2ccccc12
• Title of publication: Molecular Structure and Photoinduced Intramolecular Hydrogen Bonding in 2-Pyrrolylmethylidene Cycloalkanones.
• Authors of publication: Sigalov, Mark; Shainyan, Bagrat; Chipanina, Nina; Oznobikhina, Larisa; Strashnikova, Natalia; Sterkhova, Irina
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10521 - 10535
• a: 12.0888 ± 0.0008 Å
• b: 5.8043 ± 0.0004 Å
• c: 15.2224 ± 0.001 Å
• α: 90°
• β: 108.199 ± 0.002°
• γ: 90°
• Cell volume: 1014.68 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No