Information card for entry 2004143

Structure parameters

• Formula: C16 H24 O3
• Calculated formula: C16 H24 O3
• SMILES: [C@]1([C@](CC(C1)(C)C)(/C=C/C(=O)OCC)C)(CC#C)O.[C@@]1([C@@](CC(C1)(C)C)(/C=C/C(=O)OCC)C)(CC#C)O
• Title of publication: Alkynyl Contacts in 1β-Hydroxy-1α-propargyl-2α-(2-ethoxycarbonylvinyl)-2,4,4-trimethylcyclopentane
• 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: 2325 - 2327
• a: 8.526 ± 0.006 Å
• b: 10.815 ± 0.005 Å
• c: 17.547 ± 0.009 Å
• α: 90°
• β: 90.4 ± 0.06°
• γ: 90°
• Cell volume: 1617.9 ± 1.6 ų
• Cell temperature: 295 ± 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 significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.057
• Goodness-of-fit parameter for significantly intense reflections: 0.82
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No