Information card for entry 2008220

Structure parameters

• Chemical name: 7-(1'-N,N-dimethylaminophen-4'-yl)-3,4,4a,5,6,10,10a-heptahydroanthracen-2-one
• Formula: C22 H25 N O
• Calculated formula: C22 H25 N O
• SMILES: O=C1C=C2[C@H](CC1)C[C@@H]1CCC(=CC1=C2)c1ccc(N(C)C)cc1.O=C1C=C2[C@@H](CC1)C[C@H]1CCC(=CC1=C2)c1ccc(N(C)C)cc1
• Title of publication: Bond-length alternation in rigidized merocyanines
• Authors of publication: Lawrentz, Ulf; Grahn, Walter; Dix, Ina; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 446 - 450
• a: 7.733 ± 0.002 Å
• b: 6.295 ± 0.002 Å
• c: 34.222 ± 0.005 Å
• α: 90°
• β: 95.32 ± 0.03°
• γ: 90°
• Cell volume: 1658.7 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.1311
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections: 0.1498
• Weighted residual factors for significantly intense reflections: 0.1177
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No