Information card for entry 2012513

Structure parameters

• Common name: (-)-Dimenthyl malonate
• Chemical name: Bis(2-isopropyl-5-methylcyclohex-1-yl) malonate
• Formula: C23 H40 O4
• Calculated formula: C23 H40 O4
• SMILES: O(C(=O)CC(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)[C@@H]1C[C@@H](CC[C@H]1C(C)C)C
• Title of publication: (‒)-Dimenthyl malonate
• Authors of publication: Coumbarides, Gregory S.; Eames, Jason; Motevalli, Majid; Yohannes, Yonas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o84 - o85
• a: 12.99 ± 0.002 Å
• b: 6.092 ± 0.003 Å
• c: 14.528 ± 0.002 Å
• α: 90°
• β: 98.55 ± 0.02°
• γ: 90°
• Cell volume: 1136.9 ± 0.6 ų
• Cell temperature: 180 ± 2 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 significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes