Crystallography Open Database

Information card for entry 2238836

Preview

Coordinates	2238836.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	16-Methyl-11-(2-methylphenyl)-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0^2,7^.0^13,17^]heptadeca-2(7),3,5,13(17),15-pentaene-10-carbonitrile
Formula	C28 H23 N3 O2
Calculated formula	C28 H23 N3 O2
SMILES	c1(ccccc1)n1c2c([C@@H]3[C@]([C@H](c4ccccc4C)O2)(COc2ccccc32)C#N)c(C)n1.c1(ccccc1)n1c2c([C@H]3[C@@]([C@@H](c4ccccc4C)O2)(COc2ccccc32)C#N)c(C)n1
Title of publication	16-Methyl-11-(2-methylphenyl)-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0^2,7^.0^13,17^]heptadeca-2(7),3,5,13(17),15-pentaene-10-carbonitrile
Authors of publication	Kanchanadevi, Jeevanandam; Anbalagan, Gopalakrishnan; Kannan, Damodharan; Bakthadoss, Manickam; Manivannan, Vadivelu
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1746
a	9.021 ± 0.005 Å
b	9.604 ± 0.005 Å
c	15.254 ± 0.005 Å
α	72.72 ± 0.005°
β	76.997 ± 0.005°
γ	63.875 ± 0.005°
Cell volume	1126.1 ± 0.9 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0627
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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