Information card for entry 1512276

Structure parameters

• Chemical name: (1R,3aS,3bS,4aS,5aS,6S,9aS,9bS,11aR)-6,9a,11a-trimethyl-1- ((R)-6-methylhept-5-en-2-yl)dodecahydro-9b,3a- (epoxymethano)cyclopenta[7,8]phenanthro[8a,9-b]oxirene-7,13(8H)-dione
• Formula: C29 H42 O4
• Calculated formula: C29 H42 O4
• SMILES: O=C1CC[C@]2([C@H]([C@@H]1C)C[C@@H]1O[C@@]31[C@]12OC(=O)[C@]23[C@](CC1)([C@H](CC2)[C@H](C)CCC=C(C)C)C)C
• Title of publication: Isolation, Structures, and Biological Activities of Triterpenoids from a Penares sp. Marine Sponge.
• Authors of publication: Kolesnikova, Sophia A.; Lyakhova, Ekaterina G.; Kalinovsky, Anatoly I.; Pushilin, Michail A.; Afiyatullov, Shamil Sh; Yurchenko, Ekaterina A.; Dyshlovoy, Sergey A.; Minh, Chau V.; Stonik, Valentin A.
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1746 - 1752
• a: 20.9983 ± 0.0006 Å
• b: 7.8332 ± 0.0002 Å
• c: 23.1219 ± 0.0009 Å
• α: 90°
• β: 93.695 ± 0.001°
• γ: 90°
• Cell volume: 3795.3 ± 0.2 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No