Information card for entry 2007192

Structure parameters

• Formula: C25 H27 Cl O3
• Calculated formula: C25 H27 Cl O3
• SMILES: c1cc(cc2CC[C@@H]3[C@@H](c12)CC[C@@H]1[C@H]3CC[C@H]1OC(=O)c1ccc(cc1)Cl)OC
• Title of publication: 17α-(4-Chlorobenzoyloxy)-3-methoxy-13α-gona-1,3,5(10)-triene
• Authors of publication: Kuhl, Alexander; Schollmeyer, Dieter; Schürmann, Markus; Preut, Hans; Kreiser, Wolfgang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 521 - 523
• a: 5.4759 ± 0.0007 Å
• b: 7.4682 ± 0.0006 Å
• c: 50.997 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2085.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.8
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections: 0.175
• Weighted residual factors for significantly intense reflections: 0.156
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes