Information card for entry 4511820

Structure parameters

• Formula: C12 H17 N O3
• Calculated formula: C12 H17 N O3
• Title of publication: “Predicting” Crystal Forms of Pharmaceuticals Using Hydrogen Bond Propensities: Two Test Cases
• Authors of publication: Nauha, Elisa; Bernstein, Joel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4364
• a: 47.646 ± 0.005 Å
• b: 5.5179 ± 0.0005 Å
• c: 9.5052 ± 0.0009 Å
• α: 90°
• β: 98.313 ± 0.006°
• γ: 90°
• Cell volume: 2472.7 ± 0.4 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No