Crystallography Open Database

Information card for entry 4027364

Preview

Coordinates	4027364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H22 Br2 N2 O5
Calculated formula	C29 H22 Br2 N2 O5
SMILES	Brc1ccc(cc1)C1=NO[C@@](C1)(C(=O)OC)[C@@H](c1ccccc1)C1=C(C(=O)N(C1=O)c1ccc(Br)cc1)C
Title of publication	Direct Asymmetric Allylic Alkenylation of N-Itaconimides with Morita-Baylis-Hillman Carbonates
Authors of publication	Wenguo Yang; Davin Tan; Lixin Li; Zhiqiang Han; Lin Yan; Kuo-Wei Huang; Choon-Hong Tan; Zhiyong Jiang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6600 - 6607
a	29.1512 ± 0.0011 Å
b	10.2639 ± 0.0007 Å
c	8.9612 ± 0.0004 Å
α	90°
β	96.206 ± 0.004°
γ	90°
Cell volume	2665.5 ± 0.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 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	0.0375
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027364.cif
81446	2013-04-15	cif/ Adding structures of 4027364 via cif-deposit CGI script.	4027364.cif