Information card for entry 4513348

Structure parameters

• Chemical name: 3-(4-chloro-phenyl)-2-methyl-4-phenyl-2,3,3a,4-tetrahydro-chromeno [4,3-c]pyrazole
• Formula: C23 H19 Cl N2 O
• Calculated formula: C23 H19 Cl N2 O
• SMILES: Clc1ccc([C@H]2[C@H]3C(=NN2C)c2c(O[C@@H]3c3ccccc3)cccc2)cc1.Clc1ccc([C@@H]2[C@@H]3C(=NN2C)c2c(O[C@H]3c3ccccc3)cccc2)cc1
• 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: 8.882 ± 0.001 Å
• b: 10.347 ± 0.001 Å
• c: 12.847 ± 0.003 Å
• α: 112.895 ± 0.001°
• β: 107.41 ± 0.03°
• γ: 68.403 ± 0.001°
• Cell volume: 994.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No