Crystallography Open Database

Information card for entry 7062179

Preview

Coordinates	7062179.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dibenzo[b,f]benzo[4,5][1,2]aza-phosphinino[1,6-d][1,4]oxazepine 15-oxide
Chemical name	rel-(4bR,15R)-15-Ethoxy-3-(trifluoromethyl)-4b,16-dihydrodibenzo[b,f]benzo[4,5][1,2]aza-phosphinino[1,6-d][1,4]oxazepine 15-oxide
Formula	C23 H19 F3 N O3 P
Calculated formula	C23 H19 F3 N O3 P
Title of publication	[4+2] Annulation of arylmethylphosphonochloridates with dibenzo[b,f][1,4]oxazepines: a practical approach to polycyclic benzo-δ-phosphonolactams
Authors of publication	Yuan, Xin; Lei, Yelong; Fu, Zhicheng; Xu, Jiaxi
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	5
Pages of publication	2431 - 2435
a	12.2468 ± 0.0005 Å
b	10.057 ± 0.0005 Å
c	16.8219 ± 0.0009 Å
α	90°
β	102.021 ± 0.004°
γ	90°
Cell volume	2026.45 ± 0.17 Å³
Cell temperature	112.35 ± 0.1 K
Ambient diffraction temperature	112.35 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281512 (current)	2023-03-04	cif/ Updating files of 7062179 Original log message: Adding full bibliography for 7062179.cif.	7062179.cif
280014	2022-12-23	cif/ Adding structures of 7062179 via cif-deposit CGI script.	7062179.cif