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Information card for entry 2010631
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Coordinates | 2010631.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Common name | (R)-(-)-4-(3,4-dichlorophenyl)-4-(2-pyridyl)butanoic acid . L-(-)-ephedrine |
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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 Å3 |
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 |
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