Information card for entry 8105198

Structure parameters

• Formula: C18 H18 Br N3 O4 S
• Calculated formula: C18 H18 Br N3 O4 S
• Title of publication: The crystal structure of (Z)-2-(4-(4-bromophenyl)thiazol-2-yl)-4-(3-hydroxybut-2-enoyl)-5-methyl -1,2-dihydro-3H-pyrazol-3-one – methanol (1/1), C18H18N3O4S
• Authors of publication: Feng, Yunqian; Ye, Jianghai; Wang, Peng; Tai, Shuqiong; Lang, Tianqiong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 2
• Pages of publication: 261 - 263
• a: 10.8839 ± 0.0014 Å
• b: 14.2825 ± 0.0018 Å
• c: 13.0717 ± 0.0016 Å
• α: 90°
• β: 108.618 ± 0.003°
• γ: 90°
• Cell volume: 1925.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No