Crystallography Open Database

Information card for entry 4038328

Preview

Coordinates	4038328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19.5 H20 I2 N2 O2
Calculated formula	C19.5 H20 I2 N2 O2
Title of publication	The Synthesis of Functionalized 3-Aryl- and 3-Heteroaryloxazolidin-2-ones and Tetrahydro-3-Aryl-1,3-oxazin-2-ones via the Iodocyclocarbamation Reaction. Access to Privileged Chemical Structures and Scope and Limitations of the Method.
Authors of publication	Bell, Abbegail C.; Boomsma, Alex B.; Flikweert, Niecia E.; Hohlman, Robert M.; Zhang, Shiyuan; Blankespoor, Ronald L.; Biros, Shannon M.; Staples, Richard J.; Brickner, Steven J.; Barbachyn, Michael Robert
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	16.4039 ± 0.0016 Å
b	7.632 ± 0.0008 Å
c	32.433 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4060.4 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1452
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
251783 (current)	2020-05-06	cif/ Adding structures of 4038328 via cif-deposit CGI script.	4038328.cif