Crystallography Open Database

Information card for entry 2003760

2003759 << 2003760 >> 2003761

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Original IUCr paper	HTML

Structure parameters

Chemical name	(+)-(2S,5R)-2-[(1'S)-1'-(N,N-dimethylsulfamoyl)-2'-methyl-1'-phenylprop- 2'-yl]-5-methylcyclohexan-1-one
Formula	C19 H29 N O3 S
Calculated formula	C19 H29 N O3 S
SMILES	S(=O)(=O)(N(C)C)[C@@H](C([C@H]1C(=O)C[C@@H](CC1)C)(C)C)c1ccccc1
Title of publication	Absolute Configurations of Two Enantiomers of a Substituted Cyclohexanone
Authors of publication	Linden, A.; Stanchev, S.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	8
Pages of publication	1697 - 1699
a	12.457 ± 0.001 Å
b	12.457 ± 0.001 Å
c	10.505 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	1411.7 ± 0.3 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for all reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0292
Goodness-of-fit parameter for significantly intense reflections	1.768
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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