Crystallography Open Database

Information card for entry 4514901

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Structure parameters

Formula	C28 H27 O2 P
Calculated formula	C28 H27 O2 P
SMILES	P(=O)(c1ccc(cc1)C)(c1ccc(cc1)C)c1c(c2c(C)cccc2O)c(ccc1)C
Title of publication	Enantioselective Ring-Opening/Oxidative Phosphorylation and P-Transfer Reaction of Cyclic Diaryliodoniums
Authors of publication	Duan, Longhui; Zhao, Kun; Wang, Zhonggui; Zhang, Feng-Lian; Gu, Zhenhua
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	9852
a	9.27489 ± 0.00012 Å
b	7.39505 ± 0.0001 Å
c	16.7947 ± 0.0002 Å
α	90°
β	94.7237 ± 0.0012°
γ	90°
Cell volume	1148.01 ± 0.03 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514901.cif
220060	2019-10-28	cif/ Adding structures of 4514901 via cif-deposit CGI script.	4514901.cif