Information card for entry 7116786

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: 5.018 ± 0.004 Å
• b: 11.717 ± 0.009 Å
• c: 18.072 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1062.6 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No