Information card for entry 1503705

Structure parameters

• Formula: C29 H40 O4
• Calculated formula: C29 H40 O4
• SMILES: O[C@](CC[C@H]([C@@H]1[C@]2(CC[C@@H]3[C@]4(C=CC(=O)C=C4C=C[C@H]3[C@@H]2CC1)C)C(=O)O)C)(C(=C)C)CC
• Title of publication: Norselic acids A-E, highly oxidized anti-infective steroids that deter mesograzer predation, from the Antarctic sponge Crella sp.
• Authors of publication: Ma, Wai S.; Mutka, Tina; Vesley, Brian; Amsler, Margaret O.; McClintock, James B.; Amsler, Charles D.; Perman, Jason A.; Singh, Maya P.; Maiese, William M.; Zaworotko, Michael J.; Kyle, Dennis E.; Baker, Bill J.
• Journal of publication: Journal of natural products
• Year of publication: 2009
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1842 - 1846
• a: 6.646 ± 0.002 Å
• b: 17.261 ± 0.005 Å
• c: 22.793 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2614.7 ± 1.3 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: 0.0948
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No