Information card for entry 8105437

Structure parameters

• Formula: C18 H24 N2 O5
• Calculated formula: C18 H24 N2 O5
• SMILES: O=C(OC(C)(C)C)N1[C@@H](C=C[C@H]1c1ccc(NC(=O)OC)cc1)CO.O=C(OC(C)(C)C)N1[C@H](C=C[C@@H]1c1ccc(NC(=O)OC)cc1)CO
• Title of publication: Crystal structure of tert-butyl 2-(hydroxymethyl)-5-{4-[(methoxycarbonyl)amino]phenyl}-2,5-dihydro-1H-pyrrole-1-carboxylate, C18H24N2O5
• Authors of publication: Caracelli, Ignez; Zukerman-Schpector, Julio; Garcia, Ariel L. Llanes; Costenaro, Edson R.; Correia, Carlos Roque D.; Tiekink, Edward R.T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1259 - 1261
• a: 11.4784 ± 0.0007 Å
• b: 9.018 ± 0.0008 Å
• c: 17.9483 ± 0.0017 Å
• α: 90°
• β: 92.823 ± 0.007°
• γ: 90°
• Cell volume: 1855.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1658
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No