Crystallography Open Database

Information card for entry 2003257

2003256 << 2003257 >> 2003258

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Coordinates	2003257.cif
Original IUCr paper	HTML

Structure parameters

Common name	5-(1,2-Diaza-3-methyl-1-phenylbutadien-4-ylidene)-Meldrum's acid
Chemical name	5-(1,2-Diaza-3-methyl-1-phenylbutadien-4-ylidene)-2,2-dimethyl-1,3-dioxane -4,6-dione
Formula	C15 H16 N2 O4
Calculated formula	C15 H16 N2 O4
SMILES	O1C(C)(C)OC(=O)C(C1=O)=CC(=N\Nc1ccccc1)\C
Title of publication	2,2-Dimethyl-5-(2-methyl-4-phenyl-3,4-diaza-2-butenylidene)-1,3-dioxane-4,6-dione
Authors of publication	Blake, A. J.; McNab, H.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	3
Pages of publication	527 - 529
a	7.544 ± 0.003 Å
b	8.576 ± 0.003 Å
c	12.014 ± 0.007 Å
α	78.01 ± 0.03°
β	83.36 ± 0.03°
γ	71.41 ± 0.03°
Cell volume	719.6 ± 0.6 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	0.0541
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for all reflections	0.1394
Weighted residual factors for significantly intense reflections	0.1285
Goodness-of-fit parameter for all reflections	1.056
Goodness-of-fit parameter for significantly intense reflections	1.124
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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