Information card for entry 4507034

Structure parameters

• Formula: C18 H20 N2 O2
• Calculated formula: C18 H20 N2 O2
• SMILES: C12CC(CC2CC(C1)(c1ccccn1)O)(c1ccccn1)O
• Title of publication: Polymorphic Crystals Formed by an Achiral Diol under Ambient Conditions
• Authors of publication: Gao, Jiabin; Bhadbhade, Mohan M.; Bishop, Roger
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5746
• a: 19.7275 ± 0.0018 Å
• b: 7.6198 ± 0.0005 Å
• c: 9.977 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1499.7 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No