Crystallography Open Database

Information card for entry 2003816

2003815 << 2003816 >> 2003817

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Original IUCr paper	HTML

Structure parameters

Chemical name	(1S)-2-[(1S,1'S)-bis(1-Methylpropyl)amino]-1-[(5S)-1-(2-chlorophenyl) methyl-2-oxo-5-pyrrolidinyl]ethanol
Formula	C21 H33 Cl N2 O2
Calculated formula	C21 H33 Cl N2 O2
SMILES	CC[C@@H](N([C@H](CC)C)C[C@@H]([C@@H]1CCC(=O)N1Cc1ccccc1Cl)O)C
Title of publication	Three Stereoisomers of a Novel and Selective μ-Opioid Analgesic
Authors of publication	Ianelli, S.; Nardelli, M.; Fraire, C.; Grancini, G.; Napoletano, M.; Santangelo, F.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	8
Pages of publication	1675 - 1680
a	17.224 ± 0.003 Å
b	17.224 ± 0.003 Å
c	7.416 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2200.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.1211
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for all reflections	0.1876
Weighted residual factors for significantly intense reflections	0.1527
Goodness-of-fit parameter for all reflections	0.958
Goodness-of-fit parameter for significantly intense reflections	1.139
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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