Crystallography Open Database

Information card for entry 4037605

Preview

Coordinates	4037605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N O6
Calculated formula	C11 H11 N O6
SMILES	O=C1OC(c2nc(OC)c(OC)cc12)C(=O)OC
Title of publication	Concomitant nitrene and carbene insertion accompanying ring expansion: spectroscopic, X-ray, and computational studies.
Authors of publication	Kaur, Divneet; Luk, Hoi L.; Coldren, William; Srinivas, Pavan M.; Sridhar, Lakshetti; Prabhakar, Sripadi; Raghunathan, Partha; Guru Row, T. N.; Hadad, Christopher M.; Platz, Matthew S.; Eswaran, Sambasivan V.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	3
Pages of publication	1199 - 1205
a	4.3177 ± 0.0002 Å
b	16.1033 ± 0.0009 Å
c	15.9891 ± 0.001 Å
α	90°
β	94.126 ± 0.005°
γ	90°
Cell volume	1108.83 ± 0.11 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
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
243444 (current)	2019-11-26	cif/ Adding structures of 4037605 via cif-deposit CGI script.	4037605.cif