Information card for entry 7227179

Structure parameters

• Formula: C7 H7 N O2
• Calculated formula: C7 H7 N O2
• SMILES: c1(ccc(cc1)N)C(=O)O
• Title of publication: Growing single crystals of small molecules by thermal recrystallization, a viable option even for minute amounts of material?
• Authors of publication: Nievergelt, Philipp P.; Spingler, Bernhard
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 142
• a: 18.5413 ± 0.0003 Å
• b: 3.77083 ± 0.00007 Å
• c: 18.5858 ± 0.0003 Å
• α: 90°
• β: 93.6727 ± 0.0017°
• γ: 90°
• Cell volume: 1296.78 ± 0.04 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No