Crystallography Open Database

Information card for entry 2016878

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Preview

Coordinates	2016878.cif
Structure factors	2016878.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Amino-4-methoxy-6-(3-nitrophenyl)-11<i>H</i>-pyrimido[4,5- <i>b</i>][1,4]benzodiazepine
Formula	C18 H14 N6 O3
Calculated formula	C18 H14 N6 O3
SMILES	O(c1nc(nc2Nc3c(C(=Nc12)c1cc(N(=O)=O)ccc1)cccc3)N)C
Title of publication	Four 2-amino-6-aryl-4-methoxy-11<i>H</i>-pyrimido[4,5-<i>b</i>][1,4]benzodiazepines: similar molecular structures but different crystal structures
Authors of publication	Rodríguez, Ricaurte; Cobo, Justo; Nogueras, Manuel; Low, John N.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2008
Journal volume	64
Journal issue	12
Pages of publication	o643 - o648
a	7.047 ± 0.004 Å
b	13.502 ± 0.007 Å
c	16.418 ± 0.005 Å
α	90°
β	91.22 ± 0.05°
γ	90°
Cell volume	1561.8 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1619
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180837 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/68.	2016878.cif 2016878.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2016878.cif 2016878.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2016878.cif 2016878.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2016878.cif 2016878.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2016878.cif 2016878.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2016878.cif 2016878.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2016878.cif 2016878.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2016878.cif 2016878.hkl
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2016878.cif 2016878.hkl
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2016878.cif 2016878.hkl
691	2009-05-03	Depositing the first portion of the Fobs data CIFs. These are CIFs from the Acta Cryst. journals, where the correspondence of the coordinate CIF and the Fobs CIF could be unambiguously determined automatically. In these files, cell constatnts match exctely, being equal with the floating point '==' operator in Perl. For the future depositions, such requirement is too strict, since sometimes cell constants in the coordinate and the Fobs files differ by a rounding error. Thus, a small tollerance will have to be introduced into the COD Fobs deposition scripts.	2016878.cif 2016878.hkl
601	2009-03-27	Adding CIFs deposited from Acta-Cryst-C-2008_09-12/.	2016878.cif