Crystallography Open Database

Information card for entry 4024577

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Structure parameters

Formula	C16 H17 F3 N2 O2
Calculated formula	C16 H17 F3 N2 O2
SMILES	O1CCN(CC1)\N=C(/C)C(=O)/C=C(/C(F)(F)F)c1ccccc1
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	9.075 ± 0.001 Å
b	9.616 ± 0.001 Å
c	10.5 ± 0.001 Å
α	75.02 ± 0.01°
β	84.11 ± 0.01°
γ	61.97 ± 0.01°
Cell volume	781.1 ± 0.1 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1272
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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