Information card for entry 4032686

Structure parameters

• Formula: C15 H13 N O2
• Calculated formula: C15 H13 N O2
• SMILES: O(C)c1c2C(=O)/C(=C/c3[nH]ccc3)Cc2ccc1
• Title of publication: Photoinduced Intramolecular Bifurcate Hydrogen Bond: Unusual Mutual Influence of the Components.
• Authors of publication: Sigalov, Mark V.; Shainyan, Bagrat A.; Sterkhova, Irina V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 17
• Pages of publication: 9075 - 9086
• a: 7.5489 ± 0.0003 Å
• b: 8.9993 ± 0.0004 Å
• c: 9.2731 ± 0.0004 Å
• α: 80.686 ± 0.002°
• β: 81.816 ± 0.002°
• γ: 72.884 ± 0.002°
• Cell volume: 591.12 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No