Information card for entry 2004119

Structure parameters

• Formula: C16 H24 O3
• Calculated formula: C16 H24 O3
• SMILES: [C@]1([C@](CCCCC1)(/C=C/C(=O)OCC)C)(CC#C)O.[C@@]1([C@@](CCCCC1)(/C=C/C(=O)OCC)C)(CC#C)O
• Title of publication: 1β-Hydroxy-1α-propargyl-2β-methyl-2-(2-ethoxycarbonylvinyl)cycloheptane
• Authors of publication: Lakshmi, S.; Subramanian, K.; Rajagopalan, K.; Koellner, G.; Steiner, Th.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2327 - 2329
• a: 11.483 ± 0.002 Å
• b: 11.615 ± 0.001 Å
• c: 12.412 ± 0.002 Å
• α: 90°
• β: 111.44 ± 0.01°
• γ: 90°
• Cell volume: 1540.9 ± 0.4 ų
• Cell temperature: 295 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 significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.072
• Goodness-of-fit parameter for significantly intense reflections: 0.99
• Diffraction radiation wavelength: 1.542 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No