Crystallography Open Database

Information card for entry 7061623

Preview

Coordinates	7061623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 Br Cl3 N O4 S
Calculated formula	C23 H18 Br N O4 S
SMILES	Brc1ccc([C@@H]2[C@]3(C4(N5[C@H]2CSC5)C(=O)c2c(cccc2)C4=O)C(=O)OCC3)cc1.Brc1ccc([C@H]2[C@@]3(C4(N5[C@@H]2CSC5)C(=O)c2c(cccc2)C4=O)C(=O)OCC3)cc1
Title of publication	Diastereoselective construction of a library of structural bispiro[butyrolactone/valerolactone–pyrrolidine–indanedione] hybrids via 1,3-dipolar cycloaddition reactions
Authors of publication	Zhang, Lei; Quan, Wei; Liu, Ren-Ming; Tian, You-Ping; Pan, Bo-Wen; Liu, Xiong-Li
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	25
Pages of publication	11975 - 11979
a	10.2738 ± 0.0009 Å
b	11.6678 ± 0.0009 Å
c	12.4456 ± 0.0009 Å
α	99.949 ± 0.006°
β	109.2 ± 0.007°
γ	108.757 ± 0.007°
Cell volume	1267.7 ± 0.2 Å³
Cell temperature	199.99 ± 0.1 K
Ambient diffraction temperature	199.99 ± 0.1 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	0.0589
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
276305 (current)	2022-06-28	cif/ Adding structures of 7061623, 7061624 via cif-deposit CGI script.	7061623.cif