Information card for entry 1501802

Structure parameters

• Formula: C30 H46 O4 S
• Calculated formula: C30 H46 O4 S
• SMILES: O[C@H]1[C@@]2(O)C(=C3[C@](C1)([C@H](CC3)[C@H](C)/C=C/[C@@H](C(C)C)C)C)C=CC1=CC(=O)CC[C@]21C.S(=O)(C)C
• Title of publication: A highly conjugated dihydroxylated C28 steroid from a myxobacterium.
• Authors of publication: Gawas, Dnyaneshwar; Garcia, Ronald; Huch, Volker; Müller, Rolf
• Journal of publication: Journal of natural products
• Year of publication: 2011
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 1281 - 1283
• a: 11.5246 ± 0.0011 Å
• b: 5.8509 ± 0.0006 Å
• c: 42.613 ± 0.004 Å
• α: 90°
• β: 93.203 ± 0.009°
• γ: 90°
• Cell volume: 2868.9 ± 0.5 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.1385
• Residual factor for significantly intense reflections: 0.1174
• Weighted residual factors for significantly intense reflections: 0.2733
• Weighted residual factors for all reflections included in the refinement: 0.2785
• Goodness-of-fit parameter for all reflections included in the refinement: 2.395
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No