Information card for entry 2242398

Structure parameters

• Chemical name: (4a<i>R</i>,5<i>R</i>,6<i>R</i>,6a<i>S</i>,7<i>R</i>,11a<i>S</i>,11b<i>R</i>)-4a,6-Dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-<i>b</i>]furan-5-yl 3-phenylprop-2-enoate
• Formula: C29 H36 O5
• Calculated formula: C29 H36 O5
• SMILES: O[C@@]12C(CCC[C@@]2([C@@H]2[C@@H]([C@@H](O)[C@H]1OC(=O)/C=C/c1ccccc1)[C@H](c1c(occ1)C2)C)C)(C)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6β-cinnamoyl-7β-hydroxyvouacapen-5α-ol
• Authors of publication: Ogbeide, K. Osahon; Kumar, Rajesh; Mujeeb-Ur-Rehman; Owolabi, Bodunde; Falodun, Abiodun; Choudhary, M. Iqbal; Yousuf, Sammer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 385 - 389
• a: 12.1129 ± 0.0003 Å
• b: 7.8973 ± 0.0002 Å
• c: 12.9253 ± 0.0003 Å
• α: 90°
• β: 94.93 ± 0.001°
• γ: 90°
• Cell volume: 1231.85 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0398
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes