Crystallography Open Database

Information card for entry 4513857

Preview

Coordinates	4513857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 F3 N3 O6 S
Calculated formula	C29 H26 F3 N3 O6 S
SMILES	S(=O)(=O)(Oc1c(C2(NC(=O)OC(C)(C)C)c3ccccc3N(C2=O)Cc2ccccc2)ccc2c1[nH]cc2)C(F)(F)F
Title of publication	Organocatalytic Enantioselective Friedel‒Crafts Aminoalkylation of Indoles in the Carbocyclic Ring
Authors of publication	Montesinos-Magraner, Marc; Vila, Carlos; Rendón-Patiño, Alejandra; Blay, Gonzalo; Fernández, Isabel; Muñoz, M. Carmen; Pedro, José R.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	4
Pages of publication	2689
a	10.512 ± 0.005 Å
b	10.602 ± 0.005 Å
c	13.589 ± 0.005 Å
α	104.085 ± 0.005°
β	99.52 ± 0.005°
γ	91.757 ± 0.005°
Cell volume	1444.7 ± 1.1 Å³
Cell temperature	250 ± 1 K
Ambient diffraction temperature	250 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181415 (current)	2016-04-04	cif/ Updating files of 4513855, 4513856, 4513857 Original log message: Adding full bibliography for 4513855--4513857.cif.	4513857.cif
179568	2016-03-24	cif/ Adding structures of 4513857 via cif-deposit CGI script.	4513857.cif