Crystallography Open Database

Information card for entry 4033196

Preview

Coordinates	4033196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 N O8
Calculated formula	C24 H19 N O8
SMILES	C1(=O)c2c(c(c(c3ccccc3)n2c2ccccc2O1)C(C(=O)OC)C(=O)OC)C(=O)OC
Title of publication	FeCl3-Mediated Domino Reaction of Benzoxazinones with Aroylmethylidene Malonates: Synthesis to Functionalized Pyrrolobenzoxazines.
Authors of publication	Bisht, Shweta; Peddinti, Rama Krishna
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13617 - 13625
a	8.1655 ± 0.0013 Å
b	10.6003 ± 0.0018 Å
c	12.896 ± 0.002 Å
α	76.273 ± 0.006°
β	87.655 ± 0.007°
γ	78.31 ± 0.006°
Cell volume	1061.8 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
204806 (current)	2018-01-06	cif/ Updating files of 4033196 Original log message: Adding full bibliography for 4033196.cif.	4033196.cif
203455	2017-11-23	cif/ Adding structures of 4033196 via cif-deposit CGI script.	4033196.cif