Information card for entry 4513349

Structure parameters

• Chemical name: 2-methyl-3,4-diphenyl-2,3,3a,4-tetrahydro-chromeno [4,3-c]pyrazol-8-ol
• Formula: C23 H20 N2 O2
• Calculated formula: C23 H20 N2 O2
• SMILES: CN1N=C2c3cc(O)ccc3O[C@H](c3ccccc3)[C@H]2[C@@H]1c1ccccc1.CN1N=C2c3cc(O)ccc3O[C@@H](c3ccccc3)[C@@H]2[C@H]1c1ccccc1
• Title of publication: Role of Crystal Packing and Weak Intermolecular Interactions in the Solid State Fluorescence ofN-Methylpyrazoline Derivatives
• Authors of publication: Kupcewicz, Bogumiła; Małecka, Magdalena
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 3893
• a: 11.7963 ± 0.0003 Å
• b: 6.181 ± 0.0002 Å
• c: 25.7363 ± 0.0007 Å
• α: 90°
• β: 100.795 ± 0.002°
• γ: 90°
• Cell volume: 1843.3 ± 0.09 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: 0.0811
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No