Crystallography Open Database

Information card for entry 2240985

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Structure parameters

Chemical name	2-Methylamino-4-(6-methyl-4-oxo-4<i>H</i>-chromen-3-yl)-3-nitropyrano[3,2-<i>c</i>]chromen-5(4<i>H</i>)-one
Formula	C23 H16 N2 O7
Calculated formula	C23 H16 N2 O7
SMILES	c1(=O)c2c(c3c(cccc3)o1)OC(=C(C2c1coc2ccc(C)cc2c1=O)N(=O)=O)NC
Title of publication	Crystal structure of 2-methylamino-4-(6-methyl-4-oxo-4<i>H</i>-chromen-3-yl)-3-nitropyrano[3,2-<i>c</i>]chromen-5(4<i>H</i>)-one with an unknown solvate
Authors of publication	Raja, Rajamani; Kandhasamy, Subramani; Perumal, Paramasivam T.; SubbiahPandi, A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	9
Pages of publication	o645 - o646
a	8.0828 ± 0.0002 Å
b	11.2035 ± 0.0003 Å
c	13.4718 ± 0.0003 Å
α	68.58 ± 0.001°
β	78.877 ± 0.001°
γ	76.578 ± 0.001°
Cell volume	1096.76 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
181909 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09	2240985.cif 2240985.hkl
153371	2015-08-13	cif/ hkl/ Adding structures of 2240985 via cif-deposit CGI script.	2240985.cif 2240985.hkl