Information card for entry 2010631

Structure parameters

• Common name: (R)-(-)-4-(3,4-dichlorophenyl)-4-(2-pyridyl)butanoic acid . L-(-)-ephedrine
• Chemical name: (R)-(-)-4-(3,4-dichlorophenyl)-4-(2-pyridyl)butanoic acid L-(-)-ephedrine
• Formula: C25 H28 Cl2 N2 O3
• Calculated formula: C25 H28 Cl2 N2 O3
• SMILES: Clc1cc([C@@H](CCC(=O)[O-])c2ncccc2)ccc1Cl.[NH2+]([C@H]([C@H](O)c1ccccc1)C)C
• Title of publication: Absolute configuration of ({-})-4-(3,4-dichlorophenyl)-4-(2-pyridyl)butanoic acid: essential information to determine crucial steric features of arpromidine-type histamine H~2~ receptor agonists
• Authors of publication: Manfred Zabel; Josef Breu; Franz Rau; Klaus-Jürgen Range; Volker Krey; Anka Uffrecht; Armin Buschauer
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 250 - 251
• a: 13.238 ± 0.0011 Å
• b: 5.9089 ± 0.0004 Å
• c: 16.3148 ± 0.0015 Å
• α: 90°
• β: 111.335 ± 0.009°
• γ: 90°
• Cell volume: 1188.72 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.721
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No