Information card for entry 1508401

Structure parameters

• Formula: C23 H35 N O2 S
• Calculated formula: C23 H35 N O2 S
• SMILES: S(c1c(NC(=O)C2(CC(CC)CC)CCCCC2)cccc1)C(=O)C(C)C
• Title of publication: Improved Synthesis and Crystal Structure of Dalcetrapib
• Authors of publication: Laus, Gerhard; Kahlenberg, Volker; Richter, Frank; Nerdinger, Sven; Schottenberger, Herwig
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 1455 - 1459
• a: 10.7572 ± 0.0003 Å
• b: 9.7154 ± 0.0003 Å
• c: 20.5873 ± 0.0006 Å
• α: 90°
• β: 90.003 ± 0.003°
• γ: 90°
• Cell volume: 2151.59 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No