Crystallography Open Database

Information card for entry 7120717

7120716 << 7120717 >> 7120718

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Structure parameters

Chemical name	E)-1-(2,4-Dinitrophenyl)-2-(((3S,4R)-3-methyl-4-phenyl-6-(4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-thiopyran-3-yl)methylene)hydrazine
Formula	C27 H23 F3 N4 O4 S
Calculated formula	C27 H23 F3 N4 O4 S
SMILES	S1C[C@@]([C@H](C=C1c1ccc(C(F)(F)F)cc1)c1ccccc1)(C)C/C=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1
Title of publication	The first organocatalytic, ortho-regioselective inverse-electron-demand hetero-Diels-Alder reaction
Authors of publication	Hejmanowska, Joanna; Jasiński, Marcin; Wojciechowski, Jakub; Mlostoń, Grzegorz; Albrecht, Lukasz
Journal of publication	Chem. Commun.
Year of publication	2017
a	6.72742 ± 0.00006 Å
b	18.3659 ± 0.0002 Å
c	51.8482 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6406.11 ± 0.11 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120717.cif
201488	2017-09-29	cif/ Adding structures of 7120717 via cif-deposit CGI script.	7120717.cif