Crystallography Open Database

Information card for entry 4038082

Preview

Coordinates	4038082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Br N2 O5 S
Calculated formula	C28 H29 Br N2 O5 S
SMILES	S(=O)(=O)(N(/C(=C\c1ccc(Br)cc1)OC(=O)NC1OCCCC1)Cc1ccccc1)c1ccc(C)cc1
Title of publication	Synthesis of Amide Enol Carbamates and Carbonates through Cu(OTf)<sub>2</sub>-Catalyzed Reactions of Ynamides with <i>t</i>-Butyl Carbamates/Carbonates.
Authors of publication	Han, Pan; Mao, Zhuo-Ya; Li, Ming; Si, Chang-Mei; Wei, Bang-Guo; Lin, Guo-Qiang
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	4740 - 4752
a	8.3713 ± 0.001 Å
b	12.9078 ± 0.0015 Å
c	13.4996 ± 0.0015 Å
α	73.9 ± 0.004°
β	73.965 ± 0.004°
γ	79.977 ± 0.004°
Cell volume	1339.4 ± 0.3 Å³
Cell temperature	274 ± 2 K
Ambient diffraction temperature	274 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	cukα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250116 (current)	2020-04-04	cif/ Updating files of 4038081, 4038082 Original log message: Adding full bibliography for 4038081--4038082.cif.	4038082.cif
249637	2020-03-24	cif/ Adding structures of 4038082 via cif-deposit CGI script.	4038082.cif