Crystallography Open Database

Information card for entry 2012770

2012769 << 2012770 >> 2012771

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Coordinates	2012770.cif
Structure factors	2012770.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(1R)-2-[(3R,4S)-3-Methyl-4-(N-phenyl-N-propionylamino)pyridyl]-1- phenylethyl p-bromobenzoate
Formula	C30 H33 Br N2 O3
Calculated formula	C30 H33 Br N2 O3
SMILES	N1(C[C@H]([C@H](CC1)N(C(=O)CC)c1ccccc1)C)C[C@@H](c1ccccc1)OC(=O)c1ccc(Br)cc1
Title of publication	(1<i>R</i>)-2-[(3<i>R</i>,4<i>S</i>)-3-Methyl-4-(<i>N</i>-phenyl-<i>N</i>-propionylamino)piperidin-1-yl]-1-phenylethyl <i>p</i>-bromobenzoate and <i>N</i>-{(3<i>R</i>,4<i>S</i>)-1-[(2<i>S</i>)-2-(4-bromophenyl)-2-hydroxyethyl]-3-methyl-piperidin-4-yl}-<i>N</i>-phenylacrylamide
Authors of publication	Deschamps, Jeffrey R.; George, Clifford; Flippen-Anderson, Judith L.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	6
Pages of publication	o362 - o364
a	10.8806 ± 0.0002 Å
b	22.467 ± 0.0005 Å
c	11.5313 ± 0.0003 Å
α	90°
β	92.208 ± 0.001°
γ	90°
Cell volume	2816.78 ± 0.11 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0485
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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