Information card for entry 7116700

Structure parameters

• Formula: C13 H16 O5
• Calculated formula: C13 H16 O5
• SMILES: C1(=O)[C@@]([C@@H](Cc2c(C(=O)CCC)occ12)O)(C)O.C1(=O)[C@]([C@H](Cc2c(C(=O)CCC)occ12)O)(C)O
• Title of publication: Total synthesis of the proposed structure of a polyketide from Phialomyces macrosporus
• Authors of publication: Abe, Hideki; Itaya, Satoko; Sasaki, Kei; Kobayashi, Toyoharu; Ito, Hisanaka
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 17
• Pages of publication: 3586 - 3589
• a: 7.353 ± 0.002 Å
• b: 12.521 ± 0.004 Å
• c: 13.79 ± 0.004 Å
• α: 109.346 ± 0.003°
• β: 90.415 ± 0.004°
• γ: 98.193 ± 0.003°
• Cell volume: 1183.7 ± 0.6 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7116563
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No