Crystallography Open Database

Information card for entry 4515777

Preview

Coordinates	4515777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 I N2 O4 S
Calculated formula	C26 H25 I N2 O4 S
SMILES	I[C@@H]1[C@H](N(S(=O)(=O)c2ccc(cc2)C)C(=O)N(C1)c1ccc(OC)cc1)/C=C/c1ccccc1
Title of publication	Enantioselective Organocatalytic Amine-Isocyanate Capture-Cyclization: Regioselective Alkene Iodoamination for the Synthesis of Chiral Cyclic Ureas.
Authors of publication	Struble, Thomas J.; Lankswert, Hannah M.; Pink, Maren; Johnston, Jeffrey N.
Journal of publication	ACS catalysis
Year of publication	2018
Journal volume	8
Journal issue	12
Pages of publication	11926 - 11931
a	6.8374 ± 0.0003 Å
b	14.8665 ± 0.0006 Å
c	12.6176 ± 0.0006 Å
α	90°
β	105.716 ± 0.0015°
γ	90°
Cell volume	1234.61 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0204
Residual factor for significantly intense reflections	0.02
Weighted residual factors for significantly intense reflections	0.0526
Weighted residual factors for all reflections included in the refinement	0.0527
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
225902 (current)	2019-11-10	cif/ Adding structures of 4515777 via cif-deposit CGI script.	4515777.cif