Information card for entry 2011527

Structure parameters

• Formula: C23 H20 O
• Calculated formula: C23 H20 O
• SMILES: C1[C@@H]2Cc3cccc4cccc(c34)C[C@H](Cc3ccccc13)C2=O
• Title of publication: Benzo[<i>i</i>]naphtho[<i>c</i>,<i>d</i>]bicyclo[5.4.1]dodecan-12-one
• Authors of publication: Isobe, Shin-ichiro; Kubo, Kanji; Thiemann, Thies; Sawada, Tsuyoshi; Yonemitsu, Tadashi; Mataka, Shuntaro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1367 - 1368
• a: 12.455 ± 0.005 Å
• b: 12.401 ± 0.005 Å
• c: 11.14 ± 0.005 Å
• α: 90°
• β: 107.259 ± 0.005°
• γ: 90°
• Cell volume: 1643.1 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1569
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No