Information card for entry 7222101

Structure parameters

• Chemical name: Methyl 3-((tert-butyldimethylsilyl)oxy)-6-(1,3-dioxan-2-yl)-2-methoxybenzoate
• Formula: C19 H30 O6 Si
• Calculated formula: C19 H30 O6 Si
• SMILES: [Si](Oc1c(OC)c(c(C2OCCCO2)cc1)C(=O)OC)(C)(C)C(C)(C)C
• Title of publication: An ortho-quinone methide based strategy towards the rubromycin spiroketal family
• Authors of publication: Bray, Christopher D.; Willis, Nicky J.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 14.6051 ± 0.001 Å
• b: 15.8731 ± 0.0011 Å
• c: 8.9463 ± 0.0006 Å
• α: 90°
• β: 97.986 ± 0.001°
• γ: 90°
• Cell volume: 2053.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No