Crystallography Open Database

Information card for entry 7155577

Preview

Structure parameters

Formula	C16 H24 Br O5 P
Calculated formula	C16 H24 Br O5 P
SMILES	Brc1ccccc1C(=O)C[C@@](P(=O)(OC(C)C)OC(C)C)(O)C
Title of publication	Organocatalytic Decarboxylative Aldol Reaction of β-Ketoacids with α-Ketophosphonates en route for the Enantioselective Synthesis of Tertiary α-Hydroxyphosphonates
Authors of publication	Vamisetti, Ganga B.; Chowdhury, Raghunath; Ghosh, Sunil Kumar
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	19.4281 ± 0.0004 Å
b	8.92102 ± 0.00013 Å
c	11.7047 ± 0.0002 Å
α	90°
β	105.986 ± 0.002°
γ	90°
Cell volume	1950.19 ± 0.06 Å³
Cell temperature	107.8 ± 0.4 K
Ambient diffraction temperature	107.8 ± 0.4 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.148
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155577.cif
195413	2017-04-13	cif/ Adding structures of 7155577 via cif-deposit CGI script.	7155577.cif