Information card for entry 2009439

Structure parameters

• Common name: α- and β-Pipitzol (1:1)
• Chemical name: α-Pipitzol: [3R-(3α,3aβ,7β,8aα)]-1,2,3,7,8,8a-hexahydro-5-hydroxy- 3,6,8,8-tetramethyl-4H-3a,7-methanoazulene-4,9-dione and β-Pipitzol: [3R-(3α,3aα,7α,8aβ)]-1,2,3,7,8,8a-hexahydro-5-hydroxy- 3,6,8,8-tetramethyl-4H-3a,7-methanoazulene-4,9-dione
• Formula: C30 H40 O6
• Calculated formula: C30 H40 O6
• SMILES: OC1=C(C)[C@H]2C(=O)[C@]3(C1=O)[C@H](C)CC[C@@H]3C2(C)C.OC1=C(C)[C@@H]2C(=O)[C@@]3(C1=O)[C@H](C)CC[C@H]3C2(C)C
• Title of publication: Structure of a mixed crystal of α- and β-pipitzol (1:1), C~15~H~20~O~3~.C~15~H~20~O~3~
• Authors of publication: Evans, Stephen V.; Yee, Vivien C.; Garcia-Garibay, Miguel; Trotter, James
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 278 - 281
• a: 9.6729 ± 0.0003 Å
• b: 10.5434 ± 0.0003 Å
• c: 7.3228 ± 0.0002 Å
• α: 99.85 ± 0.003°
• β: 109.361 ± 0.002°
• γ: 98.229 ± 0.003°
• Cell volume: 677.96 ± 0.04 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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: 0.055
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.054
• Goodness-of-fit parameter for significantly intense reflections: 2.3
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No