Crystallography Open Database

Information card for entry 4025820

Preview

Coordinates	4025820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 Cl O P
Calculated formula	C10 H14 Cl O P
SMILES	c1(ccccc1)[P@@](=O)(C(C)(C)C)Cl
Title of publication	Stereospecific Halogenation of P(O)-H Bonds with Copper(II) Chloride Affording Optically Active Z1Z2P(O)Cl
Authors of publication	Yongbo Zhou; Gang Wang; Yuta Saga; Ruwei Shen; Midori Goto; Yufen Zhao; Li-Biao Han
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	7924 - 7927
a	7.9362 ± 0.0004 Å
b	12.0141 ± 0.0006 Å
c	12.061 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1149.97 ± 0.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.0265
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	0.868
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
178437 (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 4/02/58.	4025820.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025820.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025820.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4025820.cif
11625	2011-02-15	../uploads/cif-deposit/cod/cif Adding structures of 4025820 via cif-deposit CGI script.	4025820.cif