Crystallography Open Database

Information card for entry 1516001

Preview

Coordinates	1516001.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Z)-1,2,4,6-tetramethyl-8,8-diphenyl-7-oxa-2,4-diaza-bicyclo (4.2.0)octane-3,5-dione
Formula	C21 H22 N2 O3
Calculated formula	C21 H22 N2 O3
SMILES	O=C1N(C)C(=O)[C@@]2([C@@](N1C)(C)C(O2)(c1ccccc1)c1ccccc1)C.O=C1N(C)C(=O)[C@]2([C@](N1C)(C)C(O2)(c1ccccc1)c1ccccc1)C
Title of publication	Substituent effects on the regioselectivity of the Paternò-Büchi reaction of 5- or/and 6-methyl substituted uracils with 4,4'-disubstituted benzophenones.
Authors of publication	Kong, Feng-Feng; Zhai, Bao-Chang; Song, Qin-Hua
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2008
Journal volume	7
Journal issue	11
Pages of publication	1332 - 1336
a	16.102 ± 0.002 Å
b	10.7697 ± 0.001 Å
c	10.9403 ± 0.0012 Å
α	90°
β	101.787 ± 0.002°
γ	90°
Cell volume	1857.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.2085
Residual factor for significantly intense reflections	0.0948
Weighted residual factors for significantly intense reflections	0.2317
Weighted residual factors for all reflections included in the refinement	0.331
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516001.cif
113201	2014-05-08	cif/ Adding structures of 1516001, 1516002 via cif-deposit CGI script.	1516001.cif