Crystallography Open Database

Information card for entry 4507428

Preview

Coordinates	4507428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 Cl N2 O3 S
Calculated formula	C20 H13 Cl N2 O3 S
SMILES	S1c2c(cc(N(=O)=O)cc2)C(=O)N(c2c1c(Cl)ccc2)Cc1ccccc1
Title of publication	One Pot Regioselective Synthesis of a Small Library of Dibenzo[b,f][1,4]thiazepin-11(10H)-ones via Smiles Rearrangement.
Authors of publication	Zhao, Yongmei; Dai, Qiaoling; Chen, Zhi; Zhang, Qihui; Bai, Yongcheng; Ma, Chen
Journal of publication	ACS combinatorial science
Year of publication	2013
Journal volume	15
Journal issue	2
Pages of publication	130 - 134
a	7.942 ± 0.005 Å
b	9.763 ± 0.007 Å
c	12.245 ± 0.009 Å
α	93.077 ± 0.011°
β	95.394 ± 0.011°
γ	108.561 ± 0.012°
Cell volume	892.6 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0708
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1539
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179610 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74.	4507428.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4507428.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507428.cif
73970	2013-02-21	cif/ Adding structures of 4507428 via cif-deposit CGI script.	4507428.cif