Information card for entry 1517407

Structure parameters

• Chemical name: 3-{3-[((2R)-3-{[2-(2,3-Dihydro-1H-inden-2-yl)-1,1-dimethylethyl]amino}-2- hydroxypropyl)oxy]-4,5-difluorophenyl}propanoic acid, hydrochloride salt
• Formula: C25 H32 Cl F2 N O4
• Calculated formula: C25 H32 Cl F2 N O4
• SMILES: c1(cc(c(c(c1)OC[C@@H](C[NH2+]C(CC1Cc2ccccc2C1)(C)C)O)F)F)CCC(=O)O.[Cl-]
• Title of publication: Solid-state NMR analysis of a complex crystalline phase of ronacaleret hydrochloride.
• Authors of publication: Vogt, Frederick G.; Williams, Glenn R.; Strohmeier, Mark; Johnson, Matthew N.; Copley, Royston C. B.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 34
• Pages of publication: 10266 - 10284
• a: 13.649 ± 0.0013 Å
• b: 7.6848 ± 0.0014 Å
• c: 23.486 ± 0.007 Å
• α: 90°
• β: 96.889 ± 0.018°
• γ: 90°
• Cell volume: 2445.7 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No