Information card for entry 4036335

Structure parameters

• Formula: C15 H13 N O
• Calculated formula: C15 H13 N O
• SMILES: O=C1/C(=C/c2[nH]ccc2)CCc2ccccc12
• 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: 8.3504 ± 0.0006 Å
• b: 15.777 ± 0.0011 Å
• c: 8.8718 ± 0.0006 Å
• α: 90°
• β: 104.976 ± 0.002°
• γ: 90°
• Cell volume: 1129.11 ± 0.14 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: 0.106
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No