Information card for entry 8106371

Structure parameters

• Chemical name: Crystal structure of methyl 2-((1-2-(methoxycarbonyl)benzyl)-1H-1,2,3-triazol-4-yl)methoxy)-1-naphthoate
• Formula: C24 H21 N3 O5
• Calculated formula: C24 H21 N3 O5
• SMILES: O(C(=O)c1c(OCc2nnn(c2)Cc2c(C(=O)OC)cccc2)ccc2c1cccc2)C
• Title of publication: Crystal structure of methyl 2-((1-(2-(methoxycarbonyl)benzyl)-1H-1,2,3-triazol-4-yl)methoxy)-1-naphthoate, C24H21N3O5
• Authors of publication: Sun, Yutong; Hong, Wei; Wang, Hao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 6
• Pages of publication: 985 - 986
• a: 8.4167 ± 0.0007 Å
• b: 14.037 ± 0.001 Å
• c: 34.664 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4095.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No