Crystallography Open Database

Information card for entry 2006651

2006650 << 2006651 >> 2006652

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Coordinates	2006651.cif
Original IUCr paper	HTML

Structure parameters

Common name	1,8a-dihydroazulene
Chemical name	1-cyano,1-methoxycarbonyl-2-p-cyanophenyl-1,8a-dihydroazulene
Formula	C20 H14 N2 O2
Calculated formula	C20 H14 N2 O2
SMILES	O=C(OC)[C@]1(C(=CC2=CC=CC=C[C@H]12)c1ccc(cc1)C#N)C#N.O=C(OC)[C@@]1(C(=CC2=CC=CC=C[C@@H]12)c1ccc(cc1)C#N)C#N
Title of publication	2-<i>p</i>-Cyanophenyl-1,8a-dihydroazulene-1,1-dicarbonitrile and Methyl 1-Cyano-2-<i>p</i>-cyanophenyl-1,8a-dihydroazulene-1-carboxylate
Authors of publication	Kaftory, Menahem; Botoshansky, Mark; Daub, Jörg; Christian Fischer; Alexander Bross
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	11
Pages of publication	1665 - 1667
a	17.965 ± 0.002 Å
b	13.649 ± 0.002 Å
c	16.987 ± 0.002 Å
α	90°
β	129.514 ± 0.005°
γ	90°
Cell volume	3213.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for all reflections	0.1192
Weighted residual factors for significantly intense reflections	0.1112
Goodness-of-fit parameter for all reflections	1.099
Goodness-of-fit parameter for significantly intense reflections	1.19
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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