Crystallography Open Database

Information card for entry 4024580

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Structure parameters

Formula	C14 H13 F3 N2
Calculated formula	C14 H13 F3 N2
SMILES	C1=C(c2c3C1=C(C)NN(Cc3ccc2)C)C(F)(F)F
Title of publication	Acid-Mediated Electrocyclic Domino Transformations of 5,5-Disubstituted 1-Amino-1-azapenta-1,4-dien-3-ones into Dihydrospiroindenepyrazole and Dihydroindenodiazepine Derivatives
Authors of publication	Nugzar Ghavtadze; Roland Fröhlich; Ernst-Ulrich Würthwein
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	4584 - 4591
a	21.159 ± 0.001 Å
b	8.921 ± 0.001 Å
c	16.079 ± 0.001 Å
α	90°
β	123.22 ± 0.01°
γ	90°
Cell volume	2539.1 ± 0.3 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	0.0497
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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