Information card for entry 2206076

Structure parameters

• Chemical name: Methyl 3,3,7,7,9-pentamethyl-1,5-dioxaspiro[5.5]undec-8-ene-8-carboxylate
• Formula: C16 H26 O4
• Calculated formula: C16 H26 O4
• SMILES: O(C)C(=O)C1=C(CCC2(OCC(C)(C)CO2)C1(C)C)C
• Title of publication: Methyl 3,3,7,7,9-pentamethyl-1,5-dioxaspiro[5.5]undec-8-ene-8-carboxylate
• Authors of publication: Koskinen, Ari M. P.; Laitinen, Risto S.; Oilunkaniemi, Raija; Savilampi, Satu K.; Toivola, Reijo J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1627 - o1628
• a: 10.735 ± 0.002 Å
• b: 9.4311 ± 0.0019 Å
• c: 16.61 ± 0.003 Å
• α: 90°
• β: 106.81 ± 0.03°
• γ: 90°
• Cell volume: 1609.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No