Crystallography Open Database

Information card for entry 4118098

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Structure parameters

Formula	C23 H19 Cl2 N O4
Calculated formula	C23 H19 Cl2 N O4
SMILES	Clc1cc(/C=C(/C[C@]2(c3ccccc3C(=O)O2)C(=O)OC(C)(C)C)C#N)ccc1Cl
Title of publication	Highly Enantioselective Regiodivergent Allylic Alkylations of MBH Carbonates with Phthalides
Authors of publication	Fangrui Zhong; Jie Luo; Guo-Ying Chen; Xiaowei Dou; Yixin Lu
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10222 - 10227
a	14.1349 ± 0.0008 Å
b	23.316 ± 0.0012 Å
c	14.1781 ± 0.0008 Å
α	90°
β	96.497 ± 0.001°
γ	90°
Cell volume	4642.7 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.1407
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.2041
Weighted residual factors for all reflections included in the refinement	0.2416
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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