Crystallography Open Database

Information card for entry 2241748

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Structure parameters

Chemical name	4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane
Formula	C5 H9 O3 P
Calculated formula	C5 H9 O3 P
SMILES	P12OCC(CO1)(CO2)C
Title of publication	Crystal structure of 4-methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane
Authors of publication	Said, Musa A.; Al Belewi, Bayan L.; Hughes, David L.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	7
Pages of publication	1021 - 1024
a	10.4408 ± 0.0006 Å
b	6.2129 ± 0.0005 Å
c	10.5052 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	681.45 ± 0.07 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2241748.cif 2241748.hkl
183944	2016-06-26	cif/ hkl/ Adding structures of 2241748 via cif-deposit CGI script.	2241748.cif 2241748.hkl