Crystallography Open Database

Information card for entry 1520547

1520546 << 1520547 >> 1520548

Preview

Coordinates	1520547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 S
Calculated formula	C25 H24 S
SMILES	c1(ccccc1)SC(CC(=C)C)C=C(c1ccccc1)c1ccccc1
Title of publication	Rh(II)-Catalyzed [2,3]-Sigmatropic Rearrangement of Sulfur Ylides Derived from Cyclopropenes and Sulfides.
Authors of publication	Zhang, Hang; Wang, Bo; Yi, Heng; Zhang, Yan; Wang, Jianbo
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	13
Pages of publication	3322 - 3325
a	9.4128 ± 0.0007 Å
b	9.6074 ± 0.0008 Å
c	12.0794 ± 0.0009 Å
α	97.999 ± 0.007°
β	97.992 ± 0.006°
γ	108.357 ± 0.007°
Cell volume	1007.08 ± 0.15 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140256 (current)	2015-07-05	cif/ Updating files of 1520547 Original log message: Adding full bibliography for 1520547.cif.	1520547.cif
139272	2015-06-17	cif/ Adding structures of 1520547 via cif-deposit CGI script.	1520547.cif