Crystallography Open Database

Information card for entry 1518483

Preview

Coordinates	1518483.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-(2-chloroethyl)-2,2-diphenyl-3-(methylcarbonyloxyethyl)-6-methyl- 1,3-oxazinen-4-one
Formula	C23 H24 Cl N O4
Calculated formula	C23 H24 Cl N O4
SMILES	ClCCC1=C(OC(N(C1=O)CC(=O)OCC)(c1ccccc1)c1ccccc1)C
Title of publication	Expedient Metal-Free Synthesis of 1,3-Oxazinen-4-ones.
Authors of publication	Craig, Alexander J.; van der Salm, Louise; Stevens-Cullinane, Lars; Lucas, Nigel T.; Tan, Eng Wui; Hawkins, Bill C.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	234 - 237
a	10.0098 ± 0.0005 Å
b	10.1777 ± 0.0007 Å
c	12.0505 ± 0.0007 Å
α	67.347 ± 0.006°
β	70.617 ± 0.005°
γ	79.738 ± 0.005°
Cell volume	1066.95 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0383
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518483.cif
130823	2015-02-04	cif/ Updating files of 1518483 Original log message: Adding full bibliography for 1518483.cif.	1518483.cif
129262	2014-12-30	cif/ Adding structures of 1518483 via cif-deposit CGI script.	1518483.cif