Crystallography Open Database

Information card for entry 1555412

Preview

Coordinates	1555412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 Br F2 N O5 S
Calculated formula	C17 H12 Br F2 N O5 S
SMILES	Br[C@@H]1[C@]2(Oc3c1cc(F)c(F)c3)N(S(=O)(=O)c1ccc(cc1)C)C(=O)OC2
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	6.8957 ± 0.0019 Å
b	12.551 ± 0.003 Å
c	22.629 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1958.5 ± 0.9 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
238635 (current)	2019-11-24	cif/ Adding structures of 1555412 via cif-deposit CGI script.	1555412.cif