Crystallography Open Database

Information card for entry 4031907

4031906 << 4031907 >> 4031908

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Structure parameters

Formula	C14 H23 O4 P
Calculated formula	C14 H23 O4 P
SMILES	[P@]12(=O)O[C@H](CC(=C)C)C[C@H](O1)CC(=CCCCO2)C
Title of publication	Phosphate Tether-Mediated Ring-Closing Metathesis for the Generation of P-Stereogenic, Z-Configured Bicyclo[7.3.1]- and Bicyclo[8.3.1]phosphates.
Authors of publication	Markley, Jana L.; Maitra, Soma; Hanson, Paul R.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	899 - 911
a	7.9652 ± 0.0009 Å
b	9.6983 ± 0.001 Å
c	9.7159 ± 0.001 Å
α	90°
β	99.7908 ± 0.0016°
γ	90°
Cell volume	739.61 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.022
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0562
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
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.	4031907.cif
177244	2016-03-04	cif/ Adding structures of 4031907 via cif-deposit CGI script.	4031907.cif