Crystallography Open Database

Information card for entry 4515776

Preview

Coordinates	4515776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Br I N2 O4 S
Calculated formula	C24 H22 Br I N2 O4 S
SMILES	IC[C@@]1(N(S(=O)(=O)c2ccc(cc2)C)C(=O)N(C1)c1ccc(OC)cc1)c1ccc(Br)cc1
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	7.4546 ± 0.0012 Å
b	13.367 ± 0.002 Å
c	24.063 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2397.8 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0322
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
225901 (current)	2019-11-10	cif/ Adding structures of 4515776 via cif-deposit CGI script.	4515776.cif