Crystallography Open Database

Information card for entry 7157802

Preview

Coordinates	7157802.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 Br N2 O3 S
Calculated formula	C24 H19 Br N2 O3 S
SMILES	Brc1ccc(C2=NN(S(=O)(=O)c3ccc(cc3)C)C=C(C2)C(=O)c2ccccc2)cc1
Title of publication	I<sub>2</sub>-Promoted [4 + 2] cycloaddition of <i>in situ</i> generated azoalkenes with enaminones: facile and efficient synthesis of 1,4-dihydropyridazines and pyridazines.
Authors of publication	Feng, Jiajun; He, Tiantong; Xie, Yuxing; Yu, Yang; Baell, Jonathan B.; Huang, Fei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	46
Pages of publication	9483 - 9493
a	8.1722 ± 0.0004 Å
b	10.5252 ± 0.0005 Å
c	13.3654 ± 0.0006 Å
α	80.905 ± 0.001°
β	79.401 ± 0.001°
γ	76.274 ± 0.001°
Cell volume	1089.82 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260813 (current)	2021-01-07	cif/ Updating files of 7157802 Original log message: Adding full bibliography for 7157802.cif.	7157802.cif
259574	2020-12-06	cif/ Adding structures of 7157802 via cif-deposit CGI script.	7157802.cif