Crystallography Open Database

Information card for entry 7052685

Preview

Coordinates	7052685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7.5 Cl0.5 N O2
Calculated formula	C15 H15 Cl N2 O4
SMILES	CN1C(=O)[C@]2(OCC=C2c2ccc(Cl)cc2)[C@H](O)N(C)C1=O.CN1C(=O)[C@@]2(OCC=C2c2ccc(Cl)cc2)[C@@H](O)N(C)C1=O
Title of publication	Regioselective synthesis of pyrimidine-annulated spiro-dihydrofurans by silver-catalyzed 5-endo-dig cyclization
Authors of publication	Majumdar, K. C.; Ganai, Sintu; Nandi, Raj Kumar
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	7
Pages of publication	1355
a	10.989 ± 0.004 Å
b	11.905 ± 0.004 Å
c	23.737 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3105.4 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7052685.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052685.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052685.cif
23726	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7052685 via cif-deposit CGI script.	7052685.cif