Crystallography Open Database

Information card for entry 7159664

Preview

Coordinates	7159664.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-hydroxy-4-methylbenzo[e][1,2]oxaphosphinine 2-oxide
Formula	C14 H10 Cl O3 P
Calculated formula	C14 H10 Cl O3 P
SMILES	C1=C(c2ccccc2O[P@]1(=O)O)c1ccc(cc1)Cl
Title of publication	Divergent synthesis of benzoxaphospholenes and phosphacoumarins via the reaction of 2-alkenylphenols with phosphorus(iii/v) chlorides
Authors of publication	Tatarinov, Dmitry A.; Mikulenkova, Elina A.; Litvinov, Igor A.; Khayarov, Khasan R.; Mironov, Vladimir F.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
Journal volume	22
Journal issue	8
Pages of publication	1629 - 1633
a	4.5378 ± 0.0003 Å
b	10.6153 ± 0.0007 Å
c	13.1018 ± 0.0009 Å
α	90°
β	91.716 ± 0.003°
γ	90°
Cell volume	630.83 ± 0.07 Å³
Cell temperature	164 ± 2 K
Ambient diffraction temperature	164 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290251 (current)	2024-03-04	cif/ Updating files of 7159664, 7159665, 7159666, 7159667, 7159668, 7159669 Original log message: Adding full bibliography for 7159664--7159669.cif.	7159664.cif
287576	2023-11-14	cif/ Adding structures of 7159664, 7159665, 7159666, 7159667, 7159668, 7159669 via cif-deposit CGI script.	7159664.cif