Information card for entry 8105559

Structure parameters

• Formula: C17 H17 N3 O3
• Calculated formula: C17 H17 N3 O3
• SMILES: O=C(OC)c1c(c([nH]c1c1ccncc1)c1ccncc1)C.O
• Title of publication: Crystal structure of methyl 4-methyl-2,5-di(pyridin-4-yl)-1H-pyrrole-3-carboxylate monohydrate C17H15N3O2⋅H2O
• Authors of publication: Wang, Chuan-Qi; Wang, Xiao-Xia; Liu, Xiao-Hu; Yang, Bin-Yi; Zhong, Qi-Di; Zhuang, Peng-Yu; Tan, Hong-Bo
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 234
• Journal issue: 1
• Pages of publication: 113 - 114
• a: 5.7965 ± 0.0014 Å
• b: 11.625 ± 0.003 Å
• c: 12.315 ± 0.003 Å
• α: 76.216 ± 0.018°
• β: 76.674 ± 0.018°
• γ: 79.158 ± 0.018°
• Cell volume: 776.4 ± 0.3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0808
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No