Crystallography Open Database

Information card for entry 1503355

Preview

Coordinates	1503355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Br N O2 S2
Calculated formula	C21 H18 Br N O2 S2
SMILES	Brc1ccc(cc1)CC1N(Cc2ccccc2)C(=O)C(=C2SCCS2)C1=O
Title of publication	Polarity-reversible conjugate addition tuned by remote electronic effects
Authors of publication	Li, Yifei; Xu, Xianxiu; Tan, Jing; Liao, Peiqiu; Zhang, Jingping; Liu, Qun
Journal of publication	Organic Letters
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	244 - 247
a	8.833 ± 0.002 Å
b	10.334 ± 0.003 Å
c	11.603 ± 0.003 Å
α	84.817 ± 0.004°
β	80.553 ± 0.004°
γ	79.659 ± 0.004°
Cell volume	1025.8 ± 0.5 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	0.0757
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218672 (current)	2019-09-22	cif/1/ Updated bibliographic information in entries 1503355-1503357, 1513323.	1503355.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503355.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503355.cif
37230	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503355 via cif-deposit CGI script.	1503355.cif