Crystallography Open Database

Information card for entry 1555408

Preview

Coordinates	1555408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Br2 Cl2 N O5 S
Calculated formula	C18 H15 Br2 Cl2 N O5 S
SMILES	Br[C@H]1c2cc(Br)ccc2O[C@@]21N(S(=O)(=O)c1ccc(cc1)C)C(=O)OC2.ClCCl
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	11.974 ± 0.002 Å
b	5.7044 ± 0.0011 Å
c	15.451 ± 0.003 Å
α	90°
β	95.49 ± 0.03°
γ	90°
Cell volume	1050.5 ± 0.3 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
238627 (current)	2019-11-24	cif/ Adding structures of 1555408 via cif-deposit CGI script.	1555408.cif