Crystallography Open Database

Information card for entry 2241185

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Structure parameters

Chemical name	1-Methyl-2-methylamino-3-nitro-1<i>H</i>-chromeno[2,3-<i>b</i>]pyridin-5(10a<i>H</i>)-one
Formula	C14 H13 N3 O4
Calculated formula	C14 H13 N3 O4
SMILES	C12=CC(=C(NC)N(C)C1Oc1ccccc1C2=O)N(=O)=O
Title of publication	Crystal structure of 1-methyl-2-methylamino-3-nitro-1<i>H</i>-chromeno[2,3-<i>b</i>]pyridin-5(10<i>aH</i>)-one
Authors of publication	Raja, Rajamani; Poomathi, Nataraj; Perumal, Paramasivam T.; SubbiahPandi, A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	11
Pages of publication	o824 - o825
a	24.0182 ± 0.0013 Å
b	26.8445 ± 0.0014 Å
c	7.914 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5102.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
181912 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11.	2241185.cif 2241185.hkl
160586	2015-10-07	cif/ hkl/ Adding structures of 2241185 via cif-deposit CGI script.	2241185.cif 2241185.hkl