Crystallography Open Database

Information card for entry 1504299

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Structure parameters

Formula	C10 H7 Br N4 O2
Calculated formula	C10 H7 Br N4 O2
SMILES	Brc1cccnc1Nc1ncccc1N(=O)=O
Title of publication	Smiles rearrangement as a tool for the preparation of dihydrodipyridopyrazines.
Authors of publication	Patriciu, Oana-Irina; Fînaru, Adriana-Luminita; Massip, Stéphane; Leger, Jean-Michel; Jarry, Christian; Guillaumet, Gérald
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	23
Pages of publication	5502 - 5505
a	10.595 ± 0.002 Å
b	7.426 ± 0.003 Å
c	13.938 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1096.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504299.cif
176729	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.	1504299.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504299.cif
39584	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504299 via cif-deposit CGI script.	1504299.cif