Crystallography Open Database

Information card for entry 7218373

Preview

Coordinates	7218373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 I N O5 S
Calculated formula	C30 I N O5 S
SMILES	Ic1ccccc1C(=O)O/C(=C/c1ccc(OC)cc1)N(S(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
Title of publication	Metal-free hydroacyloxylation and hydration reactions of ynamides: synthesis of α-acyloxyenamides and N-acylsulfonamides
Authors of publication	Xu, Shijie; Liu, Jianquan; Hu, Donghua; Bi, Xihe
Journal of publication	Green Chem.
Year of publication	2015
Journal volume	17
Journal issue	1
Pages of publication	184
a	12.771 ± 0.003 Å
b	14.579 ± 0.003 Å
c	16.377 ± 0.003 Å
α	106.53 ± 0.03°
β	105.21 ± 0.03°
γ	91.3 ± 0.03°
Cell volume	2805.1 ± 1.2 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	0.5924
Residual factor for significantly intense reflections	0.5622
Weighted residual factors for significantly intense reflections	0.8534
Weighted residual factors for all reflections included in the refinement	0.8781
Goodness-of-fit parameter for all reflections included in the refinement	5.814
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
206489 (current)	2018-02-18	cif/7 Fixing some Z values and formulae	7218373.cif
180514	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83.	7218373.cif
131085	2015-02-04	cif/ Updating files of 7218373 Original log message: Adding full bibliography for 7218373.cif.	7218373.cif
125063	2014-10-08	cif/ Adding structures of 7218373 via cif-deposit CGI script.	7218373.cif