Crystallography Open Database

Information card for entry 4023100

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Structure parameters

Formula	C18 H21 N O4
Calculated formula	C18 H21 N O4
SMILES	O=C1[C@]([C@@H](NC(=O)OC)/C=C/c2ccccc2)(CCC1)C(=O)C
Title of publication	Asymmetric Mannich Reaction of Dicarbonyl Compounds with α-Amido Sulfones Catalyzed by Cinchona Alkaloids and Synthesis of Chiral Dihydropyrimidones
Authors of publication	Sha Lou; Peng Dai; Scott E. Schaus
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	9998 - 10008
a	6.3666 ± 0.0004 Å
b	15.3404 ± 0.0009 Å
c	17.1852 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1678.41 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0455
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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