Information card for entry 8102053

Structure parameters

• Chemical name: stigmasta-4,25-diene-3β,6β-diol
• Formula: C29 H48 O2
• Calculated formula: C29 H48 O2
• SMILES: O[C@@H]1CC[C@@]2(C(=C1)[C@@H](O)C[C@H]1[C@H]2CC[C@]2([C@@H](CC[C@H]12)[C@H](CC[C@H](C(=C)C)CC)C)C)C
• Title of publication: Crystal structure of stigmasta-4,25-diene-3b,6b-diol, C~29~H~48~O~2~
• Authors of publication: He, Z.-Z.; Lei, X.-X.; Zhou, Y.; Sun, J.-Z.; Zhang, A.-J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 4
• Pages of publication: 477 - 478
• a: 8.162 ± 0.0011 Å
• b: 10.9586 ± 0.0016 Å
• c: 29.056 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2598.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1228
• Residual factor for significantly intense reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.225
• Weighted residual factors for all reflections included in the refinement: 0.2337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No