Crystallography Open Database

Information card for entry 4026491

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Coordinates	4026491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 Cl N O6
Calculated formula	C19 H16 Cl N O6
SMILES	Clc1ccc(cc1)C(=O)OC(=C\[C@@H](CN(=O)=O)c1ccccc1)/C(=O)OC
Title of publication	Organocatalytic Asymmetric Conjugate Addition and Cascade Acyl Transfer Reaction of α-Nitroketones
Authors of publication	Rui-jiong Lu; Yun-yun Yan; Jin-jia Wang; Quan-sheng Du; Shao-zhen Nie; Ming Yan
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	6230 - 6239
a	9.39286 ± 0.00012 Å
b	7.87082 ± 0.00008 Å
c	12.69168 ± 0.00017 Å
α	90°
β	102.539 ± 0.0013°
γ	90°
Cell volume	915.91 ± 0.02 Å³
Cell temperature	104 ± 2 K
Ambient diffraction temperature	104 ± 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	0.0271
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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