Information card for entry 4513350

Structure parameters

• Chemical name: 3-(4-bromo-phenyl)-2-methyl-4phenyl-2,3,3a,4-tetrahydro-chromeno [4,30c]pyrazole
• Formula: C23 H19 Br N2 O
• Calculated formula: C23 H19 Br N2 O
• SMILES: Brc1ccc([C@@H]2N(N=C3[C@H]2[C@H](Oc2ccccc32)c2ccccc2)C)cc1.Brc1ccc([C@H]2N(N=C3[C@@H]2[C@@H](Oc2ccccc32)c2ccccc2)C)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: 9.1712 ± 0.0005 Å
• b: 10.0227 ± 0.0008 Å
• c: 12.0716 ± 0.0006 Å
• α: 92.457 ± 0.005°
• β: 93.992 ± 0.004°
• γ: 116.765 ± 0.007°
• Cell volume: 984.9 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0288
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No