Crystallography Open Database

Information card for entry 7151355

Preview

Coordinates	7151355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 N2 O17
Calculated formula	C39 H38 N2 O17
SMILES	c12ccccc1N(C)[C@@H](c1ccccc1)N1O[C@@]3([C@@]([C@H]21)(C(=O)OC)[C@]3(C(=O)OC)C1=C([C@]2(O[C@]1(OC)C(=C2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC.c12ccccc1N(C)[C@H](c1ccccc1)N1O[C@]3([C@]([C@@H]21)(C(=O)OC)[C@@]3(C(=O)OC)C1=C([C@@]2(O[C@@]1(OC)C(=C2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
Title of publication	Bridgehead nitrogen heterocycles which contain the quinazoline moiety ‒ synthesis and cycloaddition of 1,2-dihydroquinazoline 3-oxides.
Authors of publication	Heaney, Frances; McCarthy, Tomas; Mahon, Mary; McKee, V.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2005
Journal volume	3
Journal issue	24
Pages of publication	4351 - 4361
a	11.1011 ± 0.0012 Å
b	21.952 ± 0.002 Å
c	15.9307 ± 0.0017 Å
α	90°
β	103.285 ± 0.002°
γ	90°
Cell volume	3778.3 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0958
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
180299 (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 7/15/13.	7151355.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151355.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151355.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7151355.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7151355.cif