Information card for entry 7116788

Structure parameters

• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: O=C1CCCc2c3c([nH]c12)c(ccc3)C
• Title of publication: Conserved hydrogen bonding in tetrahydrocarbazolone derivatives: influence of solution-state assembly on crystal form nucleation
• Authors of publication: Robert M. Edkins; Elliott Hayden; Jonathan W. Steed; Katharina Fucke
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5314
• a: 10.5236 ± 0.0003 Å
• b: 7.17 ± 0.0002 Å
• c: 13.5856 ± 0.0004 Å
• α: 90°
• β: 93.912 ± 0.003°
• γ: 90°
• Cell volume: 1022.7 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.062341
• Residual factor for significantly intense reflections: 0.047219
• Weighted residual factors for all reflections included in the refinement: 0.125187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0433
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No