Information card for entry 2242813

Structure parameters

• Common name: Pulcherrimin C monohydrate
• Chemical name: 5,6-Bis(benzoyloxy)-4a-hydroxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-<i>b</i>]furan-4-carboxylic acid monohydrate
• Formula: C34 H38 O9
• Calculated formula: C34 H38 O9
• SMILES: O[C@@]12[C@](CCC[C@@]2([C@@H]2[C@@H]([C@@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c1ccccc1)[C@H](c1c(occ1)C2)C)C)(C(=O)O)C.O
• Title of publication: Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohydrate at 100K
• Authors of publication: Kumar, Rajesh; Ogbeide, K. Osahon; Mujeeb-Ur-Rehman; Owolabi, Bodunde; Falodun, Abiodun; Choudhary, M. Iqbal; Yousuf, Sammer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 119 - 123
• a: 11.8027 ± 0.0007 Å
• b: 13.2843 ± 0.0008 Å
• c: 19.0835 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2992.1 ± 0.3 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: 0.0469
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes