Crystallography Open Database

Information card for entry 4026567

Preview

Coordinates	4026567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40 Cl0 Cu0 N4 O13 S2
Calculated formula	C45 H34 N4 O12 S2
SMILES	S(=O)(=O)(N[C@H]1[C@H](c2ccc(cc2)C)c2c(OC1)cccc2)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N[C@@H]1[C@H](c2c(OC1)cccc2)c1ccc(cc1)C)c1ccc(cc1)N(=O)=O.O.OC
Title of publication	Catalytic Enantioselective Aziridoarylation of Aryl Cinnamyl Ethers toward Synthesis of trans-3-Amino-4-arylchromans
Authors of publication	Saumen Hajra; Debarshi Sinha
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7334 - 7340
a	11.534 ± 0.005 Å
b	14.383 ± 0.005 Å
c	15.388 ± 0.005 Å
α	103.451 ± 0.005°
β	104.397 ± 0.005°
γ	90.407 ± 0.005°
Cell volume	2399.1 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1331
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.258
Weighted residual factors for all reflections included in the refinement	0.3039
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
178444 (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 4/02/65.	4026567.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026567.cif
39668	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026567 via cif-deposit CGI script.	4026567.cif