Information card for entry 2311400

Structure parameters

• Common name: Pulcherrin J
• Chemical name: (4a<i>R</i>,5<i>S</i>,6a<i>R</i>,11a<i>R</i>,11b<i>R</i>)-4a-Hydroxy-4,4,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-<i>b</i>]furan-5-yl cinnamate
• Formula: C29 H36 O4
• Calculated formula: C29 H36 O4
• SMILES: o1c2C[C@H]3[C@H]([C@H](c2cc1)C)C[C@@H](OC(=O)/C=C/c1ccccc1)[C@]1(O)[C@@]3(CCCC1(C)C)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of pulcherrin J.
• Authors of publication: Ogbeide, K. Osahon; Mujeeb-Ur-Rehman, ?; Owolabi, J. Bodunde; Falodun, Abiodun; Choudhary, M. Iqbal; Yousuf, Sammer
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1572 - 1575
• a: 6.6663 ± 0.0003 Å
• b: 10.6256 ± 0.0005 Å
• c: 33.3005 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2358.8 ± 0.2 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: 0.0531
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No