Information card for entry 2012128

Structure parameters

• Chemical name: trans-1,2,3-tris-(1'-hydroxycyclopropyl)cyclopropane
• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: OC1(C2C(C2C2(O)CC2)C2(O)CC2)CC1
• Title of publication: <i>trans</i>-1,2,3-Tris(1-hydroxycyclopropyl)cyclopropane
• Authors of publication: Yufit, Dmitrii S.; Howard, Judith A.K.; Kozhushkov, Sergei I.; Kostikov, Rafael R.; de Meijere, Armin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 968 - 969
• a: 12.6464 ± 0.0003 Å
• b: 8.4615 ± 0.0002 Å
• c: 10.4323 ± 0.0002 Å
• α: 90°
• β: 96.578 ± 0.001°
• γ: 90°
• Cell volume: 1108.99 ± 0.04 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No