Information card for entry 2200230

Structure parameters

• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: [nH]1c2c(=O)ccccc2c2c1CCCC2
• Title of publication: 2,3-Cyclohexanopyrrolo[2,3-<i>b</i>]tropone
• Authors of publication: Kubo, Kanji; Tsujimoto, Teppei; Kato, Nobuo; Mori, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: o370 - o371
• a: 8.778 ± 0.002 Å
• b: 15.3778 ± 0.0019 Å
• c: 8.442 ± 0.002 Å
• α: 90°
• β: 113.59 ± 0.018°
• γ: 90°
• Cell volume: 1044.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.257
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes