Information card for entry 4513346

Structure parameters

• Chemical name: 3-(2-Methyl-4-phenyl-2,3,3a,4-tetrahydro-chromeno[4,3-c]pyrazol-3-yl)-benzonitrile
• Formula: C24 H19 N3 O
• Calculated formula: C24 H19 N3 O
• SMILES: O1c2c(C3=NN([C@H]([C@@H]3[C@H]1c1ccccc1)c1cc(C#N)ccc1)C)cccc2.O1c2c(C3=NN([C@@H]([C@H]3[C@@H]1c1ccccc1)c1cc(C#N)ccc1)C)cccc2
• 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: 8.9469 ± 0.0003 Å
• b: 12.4892 ± 0.0005 Å
• c: 16.8658 ± 0.0007 Å
• α: 100.516 ± 0.004°
• β: 90.244 ± 0.003°
• γ: 91.525 ± 0.003°
• Cell volume: 1852.19 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No