Information card for entry 2217725

Structure parameters

• Chemical name: 4-[(5<i>R</i>*,10<i>bR</i>*)-2-Methyl-1,10b-dihydropyrazolo[1,5- <i>c</i>][1,3]benzoxazin-5-yl]benzoic acid
• Formula: C18 H16 N2 O3
• Calculated formula: C18 H16 N2 O3
• SMILES: C1C(=NN2[C@@H](Oc3ccccc3[C@H]12)c1ccc(cc1)C(=O)O)C.C1C(=NN2[C@H](Oc3ccccc3[C@@H]12)c1ccc(cc1)C(=O)O)C
• Title of publication: 4-[(5<i>R</i>*,10b<i>R</i>*)-2-Methyl-1,10b-dihydropyrazolo[1,5-<i>c</i>][1,3]benzoxazin-5-yl]benzoic acid
• Authors of publication: Kettmann, Viktor; Světlík, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o563
• a: 6.638 ± 0.002 Å
• b: 10.997 ± 0.003 Å
• c: 11.141 ± 0.003 Å
• α: 70.78 ± 0.02°
• β: 80.85 ± 0.03°
• γ: 79.15 ± 0.02°
• Cell volume: 750.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes