Information card for entry 7223255

Structure parameters

• Chemical name: 10-methyl-8-phenyl-6,7-dioxaspiro[4.5]decane-8,10-diol
• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: c1(ccccc1)[C@@]1(C[C@](C2(CCCC2)OO1)(O)C)O.c1(ccccc1)[C@]1(C[C@@](C2(CCCC2)OO1)(O)C)O
• Title of publication: Synthesis of Endoperoxides by Domino Reactions of Ketones and Molecular Oxygen
• Authors of publication: Novkovic, Luka; Trmcic, Milena; Rodić, Marko V; Bihelovic, Filip; Zlatar, Matija; Matovic, Radomir; Saicic, Radomir Nikola
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.1244 ± 0.0003 Å
• b: 14.5321 ± 0.0005 Å
• c: 21.2515 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2817.88 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No