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Information card for entry 2007770
Preview
Coordinates | 2007770.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 4-amino-5-chloro-2-methoxy-N-[(2S,4S)-1-ethyl-2-hydroxymethyl-4-pyrrolidinyl ] benzamide |
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Formula | C15 H22 Cl N3 O3 |
Calculated formula | C15 H22 Cl N3 O3 |
SMILES | OC[C@@H]1C[C@@H](CN1CC)NC(=O)c1cc(Cl)c(cc1OC)N |
Title of publication | New Gastroprokinetic Agent TKS159: 4-Amino-5-chloro-<i>N</i>-[(2<i>S</i>,4<i>S</i>)-1-ethyl-2-hydroxymethyl-4-pyrrolidinyl]-2-methoxybenzamide |
Authors of publication | Tsutomu Adachi; Jun-Ichi Mizoguchi; Yasuo Hayashi; Yuko Yamashoji; Nobuko Kanehisa; Yasushi Kai; Yoshihisa Inoue |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1998 |
Journal volume | 54 |
Journal issue | 10 |
Pages of publication | 1527 - 1529 |
a | 13.378 ± 0.0006 Å |
b | 20.6464 ± 0.0006 Å |
c | 6.251 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1726.57 ± 0.14 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for significantly intense reflections | 0.046 |
Weighted residual factors for significantly intense reflections | 0.0647 |
Goodness-of-fit parameter for significantly intense reflections | 1.895 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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