Crystallography Open Database

Information card for entry 2003817

2003816 << 2003817 >> 2003818

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Original IUCr paper	HTML

Structure parameters

Chemical name	(1S)-2-[(1R,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	13.627 ± 0.002 Å
b	7.298 ± 0.002 Å
c	11.527 ± 0.002 Å
α	90°
β	108.16 ± 0.01°
γ	90°
Cell volume	1089.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.072
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for all reflections	0.0924
Weighted residual factors for significantly intense reflections	0.0831
Goodness-of-fit parameter for all reflections	0.795
Goodness-of-fit parameter for significantly intense reflections	0.997
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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