Information card for entry 1551642

Structure parameters

• Formula: C7 H11 N O3
• Calculated formula: C7 H11 N O3
• SMILES: C1(=O)N[C@H](C(=O)O1)[C@@H](C)CC
• Title of publication: Crystal Structure of <font size=-1>L</font>-Isoleucine <i>N</i>-Carboxy Anhydride
• Authors of publication: INADA, Aya; KANAZAWA, Hitoshi; UEKUSA, Hidehiro
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2015
• Journal volume: 31
• Journal issue: 0
• Pages of publication: 17
• a: 6.4713 ± 0.0003 Å
• b: 6.7196 ± 0.0003 Å
• c: 17.9369 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 779.98 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No