Crystallography Open Database

Information card for entry 1555152

Preview

Coordinates	1555152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O3 S
Calculated formula	C20 H21 N O3 S
SMILES	S(=O)(=O)(N1C[C@@H]2[C@H](OCC2=CC1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@@H](OCC2=CC1)c1ccccc1)c1ccc(cc1)C
Title of publication	Diastereoselective bicyclization of enynols via gold catalysis
Authors of publication	Cecchini, Chiara; Cera, Gianpiero; Lanzi, Matteo; Marchiò, Luciano; Malacria, Max; Maestri, Giovanni
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	20
Pages of publication	3584
a	33.942 ± 0.004 Å
b	11.5163 ± 0.0011 Å
c	9.4629 ± 0.0009 Å
α	90°
β	99.03 ± 0.004°
γ	90°
Cell volume	3653.1 ± 0.7 Å³
Cell temperature	270 K
Ambient diffraction temperature	270 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1147
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
238351 (current)	2019-11-24	cif/ Adding structures of 1555152, 1555153 via cif-deposit CGI script.	1555152.cif