Crystallography Open Database

Information card for entry 7118278

Preview

Coordinates	7118278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 F N2 O3 S
Calculated formula	C30 H25 F N2 O3 S
SMILES	S(=O)(=O)(Nc1cc2[C@@H]([C@H](Oc2cc1)c1cn(C)c2ccc(F)cc12)c1ccccc1)c1ccc(cc1)C
Title of publication	Diastereo- and enantioselective construction of an indole-based 2,3-dihydrobenzofuran scaffold via catalytic asymmetric [3+2] cyclizations of quinone monoimides with 3-vinylindoles.
Authors of publication	Sun, Xiao-Xue; Zhang, Hong-Hao; Li, Guo-Hao; Meng, Li; Shi, Feng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	14
Pages of publication	2968 - 2971
a	5.552 ± 0.003 Å
b	17.133 ± 0.008 Å
c	13.413 ± 0.006 Å
α	90°
β	93.446 ± 0.007°
γ	90°
Cell volume	1273.6 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1099
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.2076
Weighted residual factors for all reflections included in the refinement	0.2371
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
177697 (current)	2016-03-05	cif/ Updating files of 7118278 Original log message: Adding full bibliography for 7118278.cif.	7118278.cif
173487	2016-01-05	cif/ Adding structures of 7118278 via cif-deposit CGI script.	7118278.cif