Crystallography Open Database

Information card for entry 2005252

2005251 << 2005252 >> 2005253

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Coordinates	2005252.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1'R,2R,2'S,4"S)-3-(4"-Benzyl-oxazolidin-2"-one-3"-yl) -3-oxo-2-(2'-vinyl-cyclohexyl)-propionic acid methyl ester
Formula	C22 H27 N O5
Calculated formula	C22 H27 N O5
SMILES	O1C(=O)N([C@H](C1)Cc1ccccc1)C(=O)[C@H](C(=O)OC)[C@H]1[C@@H](CCCC1)C=C
Title of publication	(2<i>R</i>)-3-[(4<i>S</i>)-4-Benzyl-2-oxo-3-oxazolidinyl]-3-oxo-2-[(1<i>R</i>,2<i>S</i>)-2-vinylcyclohexyl]propionic Acid Methyl Ester and (2<i>R</i>)-3-[(4<i>S</i>)-4-Benzyl-2-oxo-3-oxazolidinyl]-3-oxo-2-[(1<i>R</i>,2<i>S</i>)-2-vinylcyclopentyl]propionic Acid Methyl Ester
Authors of publication	Schäfer, M.; Herbst-Irmer, R.; Pohl, E.; Schünke, C.; Tietze, L. F.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	8
Pages of publication	2029 - 2032
a	9.387 ± 0.0004 Å
b	10.0616 ± 0.0004 Å
c	21.722 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2051.6 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for all reflections	0.1122
Weighted residual factors for significantly intense reflections	0.1072
Goodness-of-fit parameter for all reflections	1.044
Goodness-of-fit parameter for significantly intense reflections	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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