Crystallography Open Database

Information card for entry 4025223

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Structure parameters

Formula	C18 H22 Br O5 P
Calculated formula	C18 H22 Br O5 P
SMILES	Brc1ccc([C@]([P@@](=O)(OCC)c2ccccc2)(O)CC(=O)C)cc1.O
Title of publication	Organocatalytic Enantioselective Synthesis of Both Diastereomers of α-Hydroxyphosphinates
Authors of publication	Sampak Samanta; Sandun Perera; Cong-Gui Zhao
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	1101 - 1106
a	10.14 ± 0.002 Å
b	5.7779 ± 0.0012 Å
c	16.691 ± 0.003 Å
α	90°
β	104.79 ± 0.03°
γ	90°
Cell volume	945.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4025223.cif
178431	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 4/02/52.	4025223.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025223.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025223.cif
10996	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025223 via cif-deposit CGI script.	4025223.cif