Information card for entry 8102055

Structure parameters

• Chemical name: (1aSR,3aRS,7aSR)-3a-but-2-ynyl-1a,2,3,3a,4,5-hexahydro-1H-cyclopropa[c]inden- 6(7H)-one, C14H18O
• Formula: C14 H18 O
• Calculated formula: C14 H18 O
• SMILES: O=C1C[C@]23[C@@](CC1)(CC[C@H]2C3)CC#CC.O=C1C[C@@]23[C@](CC1)(CC[C@@H]2C3)CC#CC
• Title of publication: Crystal structure of (1aSR,3aRS,7aSR)-3a-but-2-ynyl-1a,2,3,3a,4,5- hexahydro-1H-cyclopropa[c]inden-6(7H)-one, C~14~H~18~O
• Authors of publication: Tzvetkov, N. T.; Neumann, B.; Stammler, H.-G.; Mattay, J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 4
• Pages of publication: 481 - 482
• a: 13.78 ± 0.0004 Å
• b: 7.122 ± 0.0003 Å
• c: 11.767 ± 0.0007 Å
• α: 90°
• β: 98.64 ± 0.0014°
• γ: 90°
• Cell volume: 1141.72 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No