Crystallography Open Database

Information card for entry 4031906

4031905 << 4031906 >> 4031907

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Structure parameters

Formula	C23 H33 O5 P
Calculated formula	C23 H33 O5 P
SMILES	[P@]12(=O)O[C@H](CC(=C)C)C[C@H](O1)CC(=CCCC[C@@H](O2)COCc1ccccc1)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	6.0855 ± 0.0004 Å
b	20.704 ± 0.0013 Å
c	9.2928 ± 0.0006 Å
α	90°
β	107.58 ± 0.001°
γ	90°
Cell volume	1116.16 ± 0.12 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	0.0255
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	4031906.cif
177243	2016-03-04	cif/ Adding structures of 4031906 via cif-deposit CGI script.	4031906.cif