Crystallography Open Database

Information card for entry 4032154

Preview

Coordinates	4032154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 N2 O6
Calculated formula	C27 H30 N2 O6
SMILES	O=C(N[C@@H]([C@H](NC(=O)OCc1ccccc1)c1c(OC)cc(OC)cc1OC)C)c1ccccc1.O=C(N[C@H]([C@@H](NC(=O)OCc1ccccc1)c1c(OC)cc(OC)cc1OC)C)c1ccccc1
Title of publication	Enantioselective Three-Component Amination of Enecarbamates Enables the Synthesis of Structurally Complex Small Molecules.
Authors of publication	Dumoulin, Audrey; Bernadat, Guillaume; Masson, Géraldine
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	3
Pages of publication	1775 - 1789
a	10.3517 ± 0.0005 Å
b	10.778 ± 0.0005 Å
c	21.814 ± 0.0011 Å
α	90°
β	94.68 ± 0.004°
γ	90°
Cell volume	2425.7 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation probe	x-ray
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
193593 (current)	2017-03-04	cif/ Updating files of 4032154 Original log message: Adding full bibliography for 4032154.cif.	4032154.cif
190935	2017-01-26	cif/ Adding structures of 4032154 via cif-deposit CGI script.	4032154.cif