Information card for entry 2007328

Structure parameters

• Common name: macrocyclic lactone
• Chemical name: 7-Oxa-spiro[5,9]pentadecane-1,8,13-trione
• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: O1C(=O)CCCCC(=O)CCC21C(=O)CCCC2
• Title of publication: 7-Oxaspiro[5.9]pentadecane-1,8,13-trione
• Authors of publication: Parvez, Masood; Sultana, Naheed; Sarfaraz, Tahira B.; Husain, Shaheen A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 789 - 790
• a: 11.667 ± 0.003 Å
• b: 7.292 ± 0.002 Å
• c: 15.275 ± 0.003 Å
• α: 90°
• β: 97.02 ± 0.02°
• γ: 90°
• Cell volume: 1289.8 ± 0.5 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.066
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.139
• Weighted residual factors for significantly intense reflections: 0.107
• Goodness-of-fit parameter for all reflections: 1.16
• Goodness-of-fit parameter for significantly intense reflections: 1.171
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes