Crystallography Open Database

Information card for entry 4035234

Preview

Coordinates	4035234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 N2 O3
Calculated formula	C25 H28 N2 O3
SMILES	N(C(=O)c1ccccc1)[C@@H]([C@H]([C@@H](NC(=O)CC)c1oc(cc1)C)C)c1ccccc1
Title of publication	Bi(OTf)<sub>3</sub>-Catalyzed Diastereoselective One-Pot Synthesis of 1,3-Diamines with Three Continuous Stereogenic Centers.
Authors of publication	Halli, Juliette; Kramer, Philipp; Grimmer, Jennifer; Bolte, Michael; Manolikakes, Georg
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	19
Pages of publication	12007 - 12022
a	8.885 ± 0.0005 Å
b	15.6428 ± 0.0009 Å
c	15.7705 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2191.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.066
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
226705 (current)	2019-11-11	cif/ Adding structures of 4035230, 4035231, 4035232, 4035233, 4035234, 4035235, 4035236, 4035237, 4035238, 4035239 via cif-deposit CGI script.	4035234.cif