Crystallography Open Database

Information card for entry 7226498

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Coordinates	7226498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H48 Cl2 O2
Calculated formula	C29 H48 Cl2 O2
SMILES	Cl[C@]12C[C@H](CC[C@]1(C)[C@@H]1[C@H]([C@H]3[C@](CC1)([C@@H]([C@@H](CCCC(C)C)C)CC3)C)C[C@H]2Cl)OC(=O)C
Title of publication	A simple and highly diasteroselective approach for the vicinal dichlorination of functional olefins
Authors of publication	Zeng, Xianghua; Gong, Chunhua; Zhang, Junyong; Xie, Jingli
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	88
Pages of publication	85182
a	10.249 ± 0.0006 Å
b	7.6979 ± 0.0004 Å
c	19.7126 ± 0.0011 Å
α	90°
β	95.778 ± 0.006°
γ	90°
Cell volume	1547.34 ± 0.15 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	0.0654
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1649
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

Version history

Revision	Date	Message	Files
186280 (current)	2016-09-08	cif/ Adding structures of 7226496, 7226497, 7226498 via cif-deposit CGI script.	7226498.cif