Crystallography Open Database

Information card for entry 4514008

Preview

Coordinates	4514008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 N O3 S
Calculated formula	C17 H24 N O3 S
SMILES	S(=O)(=O)(N1C[C@@H]2[C@H](C1)[C@@H](O[C@@H](CC2)C)C)c1ccc(cc1)C
Title of publication	Rhodium-Catalyzed Stereoselective Intramolecular Tandem Reaction of Vinyloxiranes with Alkynes: Atom- and Step-Economical Synthesis of Multifunctional Mono-, Bi-, and Tricyclic Compounds
Authors of publication	Feng, Jian-Jun; Zhang, Junliang
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	3
Pages of publication	1533
a	9.0973 ± 0.0002 Å
b	8.2011 ± 0.0002 Å
c	22.9008 ± 0.0006 Å
α	90°
β	99.357 ± 0.001°
γ	90°
Cell volume	1685.85 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
253039 (current)	2020-06-09	Fixing Z values and formulae	4514008.cif
193400	2017-03-04	cif/ Updating files of 4514008 Original log message: Adding full bibliography for 4514008.cif.	4514008.cif
191110	2017-01-31	cif/ Adding structures of 4514008 via cif-deposit CGI script.	4514008.cif