Information card for entry 4034191

Structure parameters

• Formula: C17 H12 N2 O
• Calculated formula: C17 H12 N2 O
• SMILES: O=C1C(=C\c2n[nH]c3c2cccc3)\Cc2c1cccc2
• Title of publication: 2<i>H</i>-Indazole Tautomers Stabilized by Intra- and Intermolecular Hydrogen Bonds.
• Authors of publication: Sigalov, Mark V.; Afonin, Andrey V.; Sterkhova, Irina V.; Shainyan, Bagrat A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9075 - 9086
• a: 12.2386 ± 0.0002 Å
• b: 6.0866 ± 0.0001 Å
• c: 16.4889 ± 0.0002 Å
• α: 90°
• β: 92.612 ± 0.001°
• γ: 90°
• Cell volume: 1227.01 ± 0.03 ų
• Cell temperature: 99.97 ± 0.1 K
• Ambient diffraction temperature: 99.97 ± 0.1 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: 0.0474
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No