Information card for entry 7206876

Structure parameters

• Formula: C8 H9 N O3
• Calculated formula: C8 H9 N O3
• SMILES: COC(=O)c1cc(c(cc1)O)N
• Title of publication: Helix-helix interactions ‒ homochirality and heterochirality
• Authors of publication: Stefankiewicz, Artur R.; De Cian, André; Harrowfield, Jack
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 7207
• a: 10.198 ± 0.0008 Å
• b: 8.731 ± 0.0012 Å
• c: 17.664 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1572.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1859
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No