Crystallography Open Database

Information card for entry 7158003

Preview

Coordinates	7158003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 Br Cl N O
Calculated formula	C11 H11 Br Cl N O
SMILES	Brc1cc(Cl)ccc1/C=C(/C(=O)NC)C
Title of publication	NHC-catalyzed Truce-Smiles rearrangement of <i>N</i>-aryl methacrylamides for the synthesis of <i>trans</i>-cinnamides.
Authors of publication	Hu, Yuanyuan; Wang, Zhen; Luo, Honggen; Jin, Hongwei; Liu, Yunkui; Zhou, Bingwei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	17
Pages of publication	3834 - 3837
a	9.7336 ± 0.0005 Å
b	9.4426 ± 0.0005 Å
c	12.9051 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1186.11 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266153 (current)	2021-06-05	cif/ Updating files of 7158003 Original log message: Adding full bibliography for 7158003.cif.	7158003.cif
263509	2021-04-01	cif/ Adding structures of 7158003 via cif-deposit CGI script.	7158003.cif