Crystallography Open Database

Information card for entry 1548722

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Structure parameters

Formula	C12 H15 O P
Calculated formula	C12 H15 O P
SMILES	[P@]1(=O)([C@@H]2CC[C@H](C1)C2)c1ccccc1
Title of publication	Bridged [2.2.1] bicyclic phosphine oxide facilitates catalytic γ-umpolung addition-Wittig olefination.
Authors of publication	Zhang, Kui; Cai, Lingchao; Yang, Zhongyue; Houk, K. N.; Kwon, Ohyun
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	7
Pages of publication	1867 - 1872
a	8.6681 ± 0.0006 Å
b	10.3977 ± 0.0007 Å
c	11.4123 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1028.57 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0254
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548722.cif
228784	2019-11-17	cif/ Updating files of 1548722 Original log message: Adding full bibliography for 1548722.cif.	1548722.cif
205393	2018-01-19	cif/ Adding structures of 1548722 via cif-deposit CGI script.	1548722.cif