Information card for entry 8107400

Structure parameters

• Formula: C13 H7 Br N2 O3
• Calculated formula: C13 H7 Br N2 O3
• Title of publication: Synthesis and crystal structure of 8-bromo-3-(1H-pyrazole-1-carbonyl)-2H-chromen-2-one, C13H7BrN2O3
• Authors of publication: Hao, Zhi-Feng; Zhu, Shi-Jie; Lei, Chuan-Wen; Zhou, Ying
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 2
• Pages of publication: 221 - 222
• a: 7.2968 ± 0.0006 Å
• b: 7.6743 ± 0.0006 Å
• c: 11.5698 ± 0.0012 Å
• α: 77.255 ± 0.008°
• β: 73.573 ± 0.008°
• γ: 73.509 ± 0.007°
• Cell volume: 588.9 ± 0.1 ų
• Cell temperature: 220.01 ± 0.1 K
• Ambient diffraction temperature: 220.01 ± 0.1 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: 0.0605
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No