Information card for entry 4034193

Structure parameters

• Formula: C17 H10 N2 O2
• Calculated formula: C17 H10 N2 O2
• SMILES: O=C1C(=Cc2n[nH]c3c2cccc3)C(=O)c2ccccc12
• 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: 13.49 ± 0.004 Å
• b: 5.4363 ± 0.0016 Å
• c: 17.013 ± 0.005 Å
• α: 90°
• β: 100.674 ± 0.012°
• γ: 90°
• Cell volume: 1226.1 ± 0.6 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: 0.1065
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No