Crystallography Open Database

Information card for entry 2006613

2006612 << 2006613 >> 2006614

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2006613.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Ethyl-3-(4-methyl-benzolsulfonyl)-2-(4-hydroxy-5- ((1'-hydroxy)-propyl)-2-phenyl-cyclohex-2-ene)-1,3-oxazolidine
Formula	C27 H35 N O5 S
Calculated formula	C27 H35 N O5 S
SMILES	O1[C@H]([C@@H]2C(=C[C@H](O)[C@H](C2)[C@H](O)CC)c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H](CC)C1
Title of publication	4-Ethyl-2-[4-hydroxy-5-(1-hydroxypropyl)-2-phenyl-2-cyclohexenyl]-3-tosyl-1,3-oxazolidine
Authors of publication	Bolte, Michael; Monz, Sabine
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	10
Pages of publication	IUC9700014
a	9.489 ± 0.001 Å
b	12.728 ± 0.002 Å
c	21.415 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2586.4 ± 0.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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 all reflections	0.046
Residual factor for significantly intense reflections	0.045
Weighted residual factors for all reflections	0.1188
Weighted residual factors for significantly intense reflections	0.1169
Goodness-of-fit parameter for all reflections	1.07
Goodness-of-fit parameter for significantly intense reflections	1.068
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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