Information card for entry 4513345

Structure parameters

• Chemical name: 2-methyl-3,4-diphenyl-2,3,3a,4-tetrahydro- chromeno[4,3-c]pyrazole
• Formula: C23 H20 N2 O
• Calculated formula: C23 H20 N2 O
• SMILES: O1c2ccccc2C2[C@@H]([C@H]1c1ccccc1)[C@H](c1ccccc1)N(N=2)C.O1c2ccccc2C2[C@H]([C@@H]1c1ccccc1)[C@@H](c1ccccc1)N(N=2)C
• 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: 8.947 ± 0.006 Å
• b: 10.051 ± 0.003 Å
• c: 11.786 ± 0.003 Å
• α: 103.92 ± 0.05°
• β: 93.69 ± 0.03°
• γ: 117.43 ± 0.03°
• Cell volume: 894 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No