Crystallography Open Database

Information card for entry 1502969

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Structure parameters

Formula	C18 H22 Cl O2 P
Calculated formula	C18 H22 Cl O2 P
SMILES	C(C)(C)(C)P(c1ccccc1c1c(cccc1OC)OC)Cl
Title of publication	Air-stable secondary phosphine oxide or chloride (Pre)ligands for cross-couplings of unactivated alkyl chlorides.
Authors of publication	Ackermann, Lutz; Kapdi, Anant R.; Schulzke, Carola
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	2298 - 2301
a	9.1373 ± 0.0018 Å
b	14.932 ± 0.003 Å
c	12.95 ± 0.003 Å
α	90°
β	102.16 ± 0.03°
γ	90°
Cell volume	1727.2 ± 0.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502969.cif
176729	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.	1502969.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502969.cif
36911	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502967, 1502968, 1502969, 1502970 via cif-deposit CGI script.	1502969.cif