Information card for entry 7116789

Structure parameters

• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: [nH]1c2c(c3c1c(ccc3)C)CCCC2=O
• 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: 4.918 ± 0.0005 Å
• b: 17.5881 ± 0.0019 Å
• c: 11.975 ± 0.0013 Å
• α: 90°
• β: 97.432 ± 0.003°
• γ: 90°
• Cell volume: 1027.12 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No