Information card for entry 2212820

Structure parameters

• Common name: A cocrystal of Friedelan-3β-ol and Friedelin
• Chemical name: Friedelan-3β-ol–friedelin co-crystal (0.75/0.25)
• Formula: C30 H51.5 O
• Calculated formula: C30 H51.5 O
• SMILES: O[C@H]1CC[C@@H]2[C@@]([C@H]1C)(CC[C@@H]1[C@]3(CC[C@]4(CCC(C[C@H]4[C@@]3(CC[C@@]21C)C)(C)C)C)C)C.O=C1CC[C@@H]2[C@@]([C@H]1C)(CC[C@@H]1[C@]3(CC[C@]4(CCC(C[C@H]4[C@@]3(CC[C@@]21C)C)(C)C)C)C)C
• Title of publication: A cocrystal of friedelan-3β-ol and friedelin (0.75/0.25)
• Authors of publication: Hoong-Kun Fun; Nawong Boonnak; Suchada Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o2014 - o2016
• a: 6.3422 ± 0.0003 Å
• b: 7.3709 ± 0.0004 Å
• c: 29.5443 ± 0.0016 Å
• α: 90.843 ± 0.002°
• β: 91.334 ± 0.002°
• γ: 115.372 ± 0.002°
• Cell volume: 1247.11 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes