Crystallography Open Database

Information card for entry 4038472

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Structure parameters

Formula	C22 H20 Br O2 P
Calculated formula	C22 H20 Br O2 P
SMILES	Brc1ccc(C(P(=O)(c2ccccc2)c2ccccc2)CC(=O)C)cc1
Title of publication	TfOH-Catalyzed Phosphinylation of 2,3-Allenols into γ-Ketophosphine Oxides.
Authors of publication	Zhao, Runmin; Huang, Xianhua; Wang, Minning; Hu, Shanshan; Gao, Yuxing; Xu, Pengxiang; Zhao, Yufen
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	5.6728 ± 0.0012 Å
b	9.823 ± 0.002 Å
c	17.884 ± 0.004 Å
α	86.194 ± 0.003°
β	88.953 ± 0.004°
γ	75.743 ± 0.003°
Cell volume	963.7 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.0454
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038472.cif
253046	2020-06-10	cif/ Adding structures of 4038472 via cif-deposit CGI script.	4038472.cif