Crystallography Open Database

Information card for entry 4113574

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Structure parameters

Formula	C11 H9 Cl O4
Calculated formula	C11 H9 Cl O4
SMILES	ClC(=C\c1ccc2OCOc2c1)/C(=O)OC
Title of publication	(Z)-α-Haloacrylates: An Exceptionally Stereoselective Preparation via Cr(II)-Mediated Olefination of Aldehydes with Trihaloacetates
Authors of publication	D. K. Barma; Abhijit Kundu; Hongming Zhang; Charles Mioskowski; J. R. Falck
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	3218 - 3219
a	3.8998 ± 0.0003 Å
b	11.1155 ± 0.0007 Å
c	11.977 ± 0.0009 Å
α	90°
β	97.46 ± 0.005°
γ	90°
Cell volume	514.79 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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