Crystallography Open Database

Information card for entry 1504736

Preview

Coordinates	1504736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Cl4 O5
Calculated formula	C12 H12 Cl4 O5
SMILES	[C@@]12([C@H]3[C@@H]([C@](C(=C1Cl)Cl)(C2(OC)OC)Cl)[C@@H](CO)OC3=O)Cl
Title of publication	A chiral pool approach to the synthesis of optically active tetrahalo norbornyl building blocks.
Authors of publication	Khan, Faiz Ahmed; Sudheer, Ch
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	14
Pages of publication	3029 - 3032
a	7.355 ± 0.0007 Å
b	13.6917 ± 0.0012 Å
c	14.3079 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1440.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
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.	1504736.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504736.cif
42328	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504736, 1504737 via cif-deposit CGI script.	1504736.cif