Crystallography Open Database

Information card for entry 1555410

Preview

Coordinates	1555410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 N4 O5 S
Calculated formula	C17 H14 N4 O5 S
SMILES	S(=O)(=O)(N1[C@]2(Oc3ccccc3[C@@H]2N=N#N)COC1=O)c1ccc(cc1)C
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	8.3457 ± 0.0017 Å
b	10.924 ± 0.002 Å
c	9.879 ± 0.002 Å
α	90°
β	109.46 ± 0.03°
γ	90°
Cell volume	849.2 ± 0.3 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0382
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
238631 (current)	2019-11-24	cif/ Adding structures of 1555410 via cif-deposit CGI script.	1555410.cif