Crystallography Open Database

Information card for entry 7218048

Preview

Coordinates	7218048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O4
Calculated formula	C17 H15 N O4
SMILES	c1(ccc(cc1)OC)C1=Nc2c([C@H](C(=O)OC)O1)cccc2
Title of publication	Intramolecular C-O/C-S bond insertion of α-diazoesters for the synthesis of 2-aryl-4H-benzo[d][1,3]oxazine and 2-aryl-4H-benzo[d][1,3]thiazine derivatives
Authors of publication	Basireddy, Venkata Subba Reddy; Ramisetti, Anjibabu; Ramana Reddy, Mittapalli; Reddy, Jagan Mohan; Balasubramanian, Sridhar
Journal of publication	RSC Adv.
Year of publication	2014
a	6.2534 ± 0.0005 Å
b	7.7581 ± 0.0007 Å
c	15.5349 ± 0.0013 Å
α	90°
β	91.251 ± 0.001°
γ	90°
Cell volume	753.49 ± 0.11 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
180511 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/80.	7218048.cif
123568	2014-09-09	cif/ Adding structures of 7218048 via cif-deposit CGI script.	7218048.cif