Information card for entry 8101769

Structure parameters

• Chemical name: isocalamendiol
• Formula: C15 H26 O2
• Calculated formula: C15 H26 O2
• SMILES: [C@@]1(O)([C@H]2[C@@](O)(CC(=C)CC2)[C@@H](CC1)C(C)C)C
• Title of publication: Crystal structure of isocalamendiol, C~15~H~26~O~2~, from Baccharis marginalis
• Authors of publication: D. Ruiz-León; P. Rivera; I. Brito; M. Rodríguez; V. Manríquez
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 355 - 357
• a: 10.369 ± 0.002 Å
• b: 27.528 ± 0.006 Å
• c: 10.815 ± 0.002 Å
• α: 90°
• β: 107.98 ± 0.03°
• γ: 90°
• Cell volume: 2936.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1568
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No