Crystallography Open Database

Information card for entry 7153060

Preview

Coordinates	7153060.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Mattson 1932
Formula	C22 H20 N2 O3
Calculated formula	C22 H20 N2 O3
SMILES	[C@@H]1(C[C@@H]([C@@H](c2ccccc2)N(c2ccccc2)O1)N(=O)=O)c1ccccc1
Title of publication	Urea-catalyzed construction of oxazinanes.
Authors of publication	Hardman, Andrea M.; So, Sonia S.; Mattson, Anita E.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	35
Pages of publication	5793 - 5797
a	7.3566 ± 0.0002 Å
b	8.0059 ± 0.0002 Å
c	9.006 ± 0.0002 Å
α	65.624 ± 0.001°
β	71.772 ± 0.002°
γ	81.292 ± 0.002°
Cell volume	458.74 ± 0.02 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
180316 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30.	7153060.cif
87750	2013-08-27	cif/ Adding structures of 7153058, 7153059, 7153060, 7153061 via cif-deposit CGI script.	7153060.cif