Crystallography Open Database

Information card for entry 2242133

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Structure parameters

Chemical name	5-Benzyl-8-bromo-2-methyl[1,3]oxazolo[4,5-<i>c</i>]-1,8-naphthyridin-4(5<i>H</i>)-one
Formula	C17 H12 Br N3 O2
Calculated formula	C17 H12 Br N3 O2
SMILES	o1c(nc2C(=O)N(c3ncc(cc3c12)Br)Cc1ccccc1)C
Title of publication	Crystal structure of 5-benzyl-8-bromo-2-methyl-1,3-oxazolo[4,5-<i>c</i>][1,8]naphthyridin-4(5<i>H</i>)-one
Authors of publication	Vrijdag, Johannes; Van den Bogaert, An; De Borggraeve, Wim; Van Meervelt, Luc
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	5
Pages of publication	687 - 690
a	6.715 ± 0.0013 Å
b	13.504 ± 0.003 Å
c	16.757 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1519.5 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0375
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242133.cif 2242133.hkl
199111	2017-07-25	cif/ hkl/ Adding structures of 2242133 via cif-deposit CGI script.	2242133.cif 2242133.hkl