Crystallography Open Database

Information card for entry 7156619

Preview

Coordinates	7156619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Br Cl N2 O2
Calculated formula	C13 H10 Br Cl N2 O2
Title of publication	Organocatalyzed asymmetric tandem conjugate addition-protonation of isocyanoacetates to 2-chloroacrylonitrile.
Authors of publication	Yu, Kun-Ming; Zhu, Hui-Kai; Zhao, Xiao-Li; Shi, Min; Zhao, Mei-Xin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	3
Pages of publication	639 - 645
a	5.9701 ± 0.0002 Å
b	7.3338 ± 0.0003 Å
c	31.4408 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1376.59 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.0569
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225307 (current)	2019-11-08	cif/ Updating files of 7156619 Original log message: Adding full bibliography for 7156619.cif.	7156619.cif
212649	2018-12-19	cif/ Adding structures of 7156619 via cif-deposit CGI script.	7156619.cif