Information card for entry 1555715

Structure parameters

• Formula: C13 H24 O4
• Calculated formula: C13 H24 O4
• SMILES: C=CC[C@H]1C[C@@H]([C@@H]([C@H](O1)[C@H](CO)OC)OC)C
• Title of publication: Synthetic Studies toward the C14-C29 Fragment of Mirabalin.
• Authors of publication: Cornil, Johan; Echeverria, Pierre-Georges; Reymond, Sébastien; Phansavath, Phannarath; Ratovelomanana-Vidal, Virginie; Guérinot, Amandine; Cossy, Janine
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 4534 - 4537
• a: 8.9435 ± 0.0001 Å
• b: 8.7011 ± 0.0001 Å
• c: 9.261 ± 0.0002 Å
• α: 90°
• β: 99.32 ± 0.001°
• γ: 90°
• Cell volume: 711.162 ± 0.019 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No