Crystallography Open Database

Information card for entry 1555413

Preview

Coordinates	1555413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N O5 S2
Calculated formula	C21 H17 N O5 S2
SMILES	s1c([C@@H]2[C@]3(Oc4c2cccc4)N(S(=O)(=O)c2ccc(cc2)C)C(=O)OC3)ccc1
Title of publication	Chiral Phosphine Oxide-Sc(OTf)3 Complex Catalyzed Enantioselective Bromoaminocyclization of 2-Benzofuranylmethyl N-Tosylcarbamates. Approach to a Novel Class of Optically Active Spiro Compounds.
Authors of publication	Li, Zequan; Shi, Yian
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5752 - 5755
a	11.289 ± 0.003 Å
b	10.612 ± 0.003 Å
c	32.425 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3884.5 ± 1.7 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1557
Weighted residual factors for all reflections included in the refinement	0.1564
Goodness-of-fit parameter for all reflections included in the refinement	1.171
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
238636 (current)	2019-11-24	cif/ Adding structures of 1555413 via cif-deposit CGI script.	1555413.cif