Information card for entry 2004105

Structure parameters

• Chemical name: 3-[3'-(4-bromophenyl)-1'-phenylpyrazol-5'-yl] 2H-1-benzopyran-2-one
• Formula: C24 H15 Br N2 O2
• Calculated formula: C24 H15 Br N2 O2
• SMILES: Brc1ccc(cc1)c1nn(c(c1)c1c(=O)oc2c(c1)cccc2)c1ccccc1
• Title of publication: 3-[3-(4-Bromophenyl)-1-phenylpyrazol-5-yl]-2<i>H</i>-1-benzopyran-2-one
• Authors of publication: Singh, S. K.; Kumar, N.; Malhotra, S.; Bisht, K. S.; Parmar, V. S.; Errington, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2406 - 2407
• a: 22.031 ± 0.018 Å
• b: 14.474 ± 0.018 Å
• c: 6.002 ± 0.005 Å
• α: 90°
• β: 90.42 ± 0.1°
• γ: 90°
• Cell volume: 1914 ± 3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections: 0.1623
• Weighted residual factors for significantly intense reflections: 0.1623
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for significantly intense reflections: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No