Crystallography Open Database

Information card for entry 1555104

Preview

Structure parameters

Formula	C23 H22 Br3 Cl2 N O3 S
Calculated formula	C23 H22 Br3 Cl2 N O3 S
SMILES	c12c(cccc1)[S@@](C)(=Nc1c(cc(cc1Br)C(=O)OC)[C@@H]1[C@H]2[C@H]2[C@@H]([C@H]([C@@H]1C2)Br)Br)=O.C(Cl)Cl.c12c(cccc1)[S@](C)(=Nc1c(cc(cc1Br)C(=O)OC)[C@H]1[C@@H]2[C@@H]2[C@H]([C@@H]([C@H]1C2)Br)Br)=O.C(Cl)Cl
Title of publication	Pd/P/dba-Promoted cascade annulations to produce fused medium-sized sulfoximine polyheterocycles
Authors of publication	Chen, Xiaoyan; Zhou, Hao; Chen, Zhiyuan
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	19
Pages of publication	3415
a	8.199 ± 0.0007 Å
b	11.3055 ± 0.0013 Å
c	14.2419 ± 0.0011 Å
α	100.441 ± 0.008°
β	100.282 ± 0.007°
γ	91.136 ± 0.008°
Cell volume	1275.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2451
Residual factor for significantly intense reflections	0.1666
Weighted residual factors for significantly intense reflections	0.2851
Weighted residual factors for all reflections included in the refinement	0.3351
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555104.cif
238324	2019-11-24	cif/ Adding structures of 1555103, 1555104 via cif-deposit CGI script.	1555104.cif