Information card for entry 8107140

Structure parameters

• Formula: C16 H12 N2 O
• Calculated formula: C16 H12 N2 O
• SMILES: O1c2c(c3n(ncc3C1)c1ccccc1)cccc2
• Title of publication: Crystal structure of 1,4-dihydro-1-phenylchromeno[4,3-c]pyrazole, C16H12N2O
• Authors of publication: Amr, Abd El-Galil E.; Hafez, Naglaa A. Abdel; Ali, Korany A.; Al-Omar, Mohamed A.; Ghabbour, Hazem A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1185 - 1187
• a: 5.4475 ± 0.0003 Å
• b: 12.2779 ± 0.0007 Å
• c: 18.0975 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1210.43 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No