Crystallography Open Database

Information card for entry 7117728

Preview

Coordinates	7117728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 N2 O6 S2
Calculated formula	C31 H29 N2 O6 S2
SMILES	C(C1=C(Cc2c1cccc2)OC(=O)C)N(S(=O)(=O)C1C=CC(C=C1)C)Cc1n(S(=O)(=O)c2ccc(cc2)C)ccc1
Title of publication	A gold-catalyzed 1,2-acyloxy migration/intramolecular cyclopropanation/ring enlargement cascade: syntheses of medium-sized heterocycles
Authors of publication	Yin-Wei Sun; Xiang-Ying Tang; Min Shi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	13937
a	18.1593 ± 0.0016 Å
b	10.1358 ± 0.0009 Å
c	15.6691 ± 0.0013 Å
α	90°
β	91.647 ± 0.002°
γ	90°
Cell volume	2882.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1249
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7117728.cif
153832	2015-08-31	cif/ Adding structures of 7117722, 7117723, 7117724, 7117725, 7117726, 7117727, 7117728 via cif-deposit CGI script.	7117728.cif