Information card for entry 1546638

Structure parameters

• Chemical name: (3<i>R</i>,5<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>,12<i>S</i>,13<i>R</i>,14<i>S</i>)-10,13-Dimethyl-17-[5-oxo-5-(prop-2-yn-1-yloxy)pentan-2-yl]hexadecahydro-1<i>H</i>-cyclopenta[<i>a]</i>phenanthrene-3,7,12-triyl triacetate
• Formula: C33 H48 O8
• Calculated formula: C33 H48 O8
• SMILES: CC(=O)O[C@H]1C[C@H]2C[C@H]([C@@H]3[C@@H]([C@]2(CC1)C)C[C@@H]([C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)OCC#C)C)OC(=O)C)OC(=O)C
• Title of publication: (3<i>R</i>,5<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>,12<i>S</i>,13<i>R</i>,14<i>S</i>)-10,13-Dimethyl-17-[5-oxo-5-(prop-2-yn-1-yloxy)pentan-2-yl]hexadecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthrene-3,7,12-triyl triacetate
• Authors of publication: Kavitha, T.; Anandkumar, Devaraj; Rajakumar, Perumal; Bargavi, Srinivasan; Lakshmi, Srinivasakannan
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: x170436
• a: 9.7437 ± 0.0003 Å
• b: 12.2437 ± 0.0003 Å
• c: 26.8215 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3199.78 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes