Crystallography Open Database

Information card for entry 1553849

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Coordinates	1553849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Br N O4 S
Calculated formula	C26 H20 Br N O4 S
SMILES	Brc1ccc(cc1)C1C=C2N(S(=O)(=O)c3c2cccc3)C(=C\C(=O)OCc2ccccc2)\C1
Title of publication	Divergent synthesis of hydropyridine derivatives via nitrogen-containing Lewis base mediated regioselective [4 + 2] cyclizations
Authors of publication	Jin, Hongxing; Li, Erqing; Huang, You
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	11
Pages of publication	2216
a	27.96 ± 0.01 Å
b	10.908 ± 0.003 Å
c	16.954 ± 0.006 Å
α	90°
β	121.023 ± 0.005°
γ	90°
Cell volume	4431 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
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	0.0333
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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