Crystallography Open Database

Information card for entry 7101800

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Structure parameters

Formula	C27 H25 Cl O6
Calculated formula	C27 H25 Cl O6
SMILES	Clc1c(cccc1)[C@@H](C(=O)OCc1ccccc1)[C@](O)(CC(=O)C)C(=O)OCc1ccccc1
Title of publication	Dynamic kinetic resolution of 2-oxo-3-aryl-succinates by organocatalyzed aldolization.
Authors of publication	Wang, Yajun; Shen, Zongxuan; Li, Bin; Zhang, Yong; Zhang, Yawen
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2007
Journal issue	12
Pages of publication	1284 - 1286
a	5.7585 ± 0.0011 Å
b	12.377 ± 0.002 Å
c	17.297 ± 0.003 Å
α	97.499 ± 0.019°
β	97.56 ± 0.02°
γ	103.09 ± 0.02°
Cell volume	1173.8 ± 0.4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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