Crystallography Open Database

Information card for entry 4028691

Preview

Coordinates	4028691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N2 O3
Calculated formula	C15 H12 N2 O3
SMILES	Cn1ccc2C(=O)C(=O)N(C(=O)c12)Cc1ccccc1
Title of publication	Synthesis and Unexpected Oxidization of the Tricyclic Core of Ugibohlin, Isophakellin, and Styloguanidine
Authors of publication	Chia-Wei Chang; Chi-Cheng Wu; Yung-Yu Chang; Chia-Chi Lin; Tun-Cheng Chien
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10459 - 10468
a	10.519 ± 0.006 Å
b	14.773 ± 0.007 Å
c	8.352 ± 0.004 Å
α	90°
β	97.208 ± 0.01°
γ	90°
Cell volume	1287.6 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1482
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1716
Goodness-of-fit parameter for all reflections included in the refinement	0.935
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
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028691.cif
94890	2014-01-28	cif/ Adding structures of 4028691 via cif-deposit CGI script.	4028691.cif