Crystallography Open Database

Information card for entry 1554488

Preview

Coordinates	1554488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N O5 P
Calculated formula	C17 H18 N O5 P
SMILES	C(c1ccccc1)N1c2ccccc2OC(=O)C1P(=O)(OC)OC
Title of publication	Copper-catalyzed oxidative phosphonation of 3,4-dihydro-1,4-benzoxazin-2-ones
Authors of publication	Wang, Jie; Li, Jun; Wei, Yuanyuan; Yang, Jingya; Huo, Congde
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	24
Pages of publication	3534
a	9.5039 ± 0.0007 Å
b	10.0075 ± 0.0008 Å
c	10.6869 ± 0.0008 Å
α	64.045 ± 0.002°
β	69.351 ± 0.002°
γ	83.294 ± 0.002°
Cell volume	854.35 ± 0.11 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.082
Weighted residual factors for significantly intense reflections	0.1885
Weighted residual factors for all reflections included in the refinement	0.1899
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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