Crystallography Open Database

Information card for entry 1504243

Preview

Coordinates	1504243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H27 Br Cl3 N O6
Calculated formula	C35 H27 Br Cl3 N O6
SMILES	Brc1ccc([C@H]2NC(COC(=O)c3ccc(Cl)cc3)(C(=C)[C@H]2COC(=O)c2ccc(Cl)cc2)COC(=O)c2ccc(Cl)cc2)cc1
Title of publication	Highly enantioselective catalytic 1,3-dipolar cycloaddition involving 2,3-allenoate dipolarophiles.
Authors of publication	Yu, Jie; He, Long; Chen, Xiao-Hua; Song, Jin; Chen, Wei-Jie; Gong, Liu-Zhu
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	4946 - 4949
a	15.8 ± 0.005 Å
b	5.833 ± 0.005 Å
c	18.339 ± 0.005 Å
α	90 ± 0.005°
β	99.491 ± 0.005°
γ	90 ± 0.005°
Cell volume	1667 ± 1.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504243.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504243.cif
39535	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504243 via cif-deposit CGI script.	1504243.cif