Information card for entry 4025994

Structure parameters

• Formula: C18 H27 N3 O4
• Calculated formula: C18 H27 N3 O4
• SMILES: COc1ccc(cc1)[C@@H](C)NC(=O)[C@@H]1CCN1NC(=O)OC(C)(C)C
• Title of publication: N-Aminoazetidinecarboxylic Acid: Direct Access to a Small-Ring Hydrazino Acid
• Authors of publication: Valérie Declerck; David J. Aitken
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 708 - 711
• a: 10.1709 ± 0.0002 Å
• b: 10.2671 ± 0.0002 Å
• c: 17.9713 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1876.66 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1023
• 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