Crystallography Open Database

Information card for entry 4125868

Preview

Structure parameters

Formula	C25 H41 I N2 O4
Calculated formula	C25 H41 I N2 O4
SMILES	c1(c(cc(cc1O[C@@H](C(=O)N(C(C)C)C(C)C)C)C)O[C@@H](C(=O)N(C(C)C)C(C)C)C)I
Title of publication	Catalytic Asymmetric Diamination of Styrenes.
Authors of publication	Muñiz, Kilian; Barreiro, Laura; Romero, R Martín; Martínez, Claudio
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	12
Pages of publication	4354 - 4357
a	8.4867 ± 0.0006 Å
b	42.907 ± 0.003 Å
c	8.6105 ± 0.0006 Å
α	90°
β	118.846 ± 0.001°
γ	90°
Cell volume	2746.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0532
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4125868.cif
194846	2017-04-04	cif/ Updating files of 4125868 Original log message: Adding full bibliography for 4125868.cif.	4125868.cif
194300	2017-03-17	cif/ Adding structures of 4125868 via cif-deposit CGI script.	4125868.cif