Crystallography Open Database

Information card for entry 4123789

Preview

Coordinates	4123789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27.5 H30 Cl N O5
Calculated formula	C27.5 H29 Cl N O5
Title of publication	Catalytic enantioselective intermolecular desymmetrization of azetidines.
Authors of publication	Wang, Zhaobin; Sheong, Fu Kit; Sung, Herman H. Y.; Williams, Ian D.; Lin, Zhenyang; Sun, Jianwei
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	18
Pages of publication	5895 - 5898
a	24.7884 ± 0.0005 Å
b	4.9779 ± 0.00009 Å
c	20.9526 ± 0.0004 Å
α	90°
β	104.037 ± 0.002°
γ	90°
Cell volume	2508.23 ± 0.09 Å³
Cell temperature	99.9 ± 0.3 K
Ambient diffraction temperature	99.9 ± 0.3 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4123789.cif
137989	2015-06-04	cif/ Adding structures of 4123789 via cif-deposit CGI script.	4123789.cif