Information card for entry 2004514

Structure parameters

• Formula: C15 H20 O2
• Calculated formula: C15 H20 O2
• SMILES: [C@]12([C@@](CCCC1)(CC#C)O)C(=O)C=C(CC2)C.[C@@]12([C@](CCCC1)(CC#C)O)C(=O)C=C(CC2)C
• Title of publication: 7β-Hydroxy-7α-(3-propargyl)-3-methylspiro[5.5]undec-2-en-1-one
• Authors of publication: Lakshmi, S.; Subramanian, K.; Koellner, G.; Steiner, Th.; Rajagopalan, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 405 - 407
• a: 27.7 ± 0.003 Å
• b: 7.63 ± 0.004 Å
• c: 12.382 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2616.9 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1182
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No