Information card for entry 1514222

Structure parameters

• Formula: C29 H46 O3
• Calculated formula: C29 H46 O3
• SMILES: CC([C@@H](CC[C@H]([C@H]1CCC(=O)C2=C3[C@]1(C)CC[C@]3(O)[C@@]1([C@@H](C2)C(=C)[C@H](CC1)O)C)C)C)C
• Title of publication: New Steroids with a Rearranged Skeleton as (h)P300 Inhibitors from the Sponge Theonella swinhoei.
• Authors of publication: Gong, Jun; Sun, Peng; Jiang, Nan; Riccio, Raffaele; Lauro, Gianluigi; Bifulco, Giuseppe; Li, Tie-Jun; Gerwick, William H; Zhang, Wen
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 2224 - 2227
• a: 26.574 ± 0.0004 Å
• b: 26.574 ± 0.0004 Å
• c: 6.5612 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4012.62 ± 0.11 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 3
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2237
• Weighted residual factors for all reflections included in the refinement: 0.2327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No