Information card for entry 2019335

Structure parameters

• Chemical name: Z-17alpha-Propenyl-3,3-trimethylenedioxy-estr-5(10)-ene-17-ole
• Formula: C24 H36 O3
• Calculated formula: C24 H36 O3
• SMILES: C/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC1(C2)OCCCO1
• Title of publication: Invarioms for improved absolute structure determination of light-atom crystal structures
• Authors of publication: Dittrich, B.; Strumpel, M.; Schäfer, M.; Spackman, M. A.; Koritsánszky, T.
• Journal of publication: Acta Crystallographica Section A Foundations of Crystallography
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: 217 - 223
• a: 7.7228 ± 0.0004 Å
• b: 14.2576 ± 0.0008 Å
• c: 18.7153 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2060.72 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0497
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.0363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2396
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No