Crystallography Open Database

Information card for entry 1560123

Preview

Coordinates	1560123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 N2 O6
Calculated formula	C24 H28 N2 O6
SMILES	[O-]C(=O)C(=O)O.O(C(=O)C1=C[C@@]2(CCC[NH+]3[C@@H]2c2n1c1c(c2CC3)cccc1)CC)CC
Title of publication	Mechanochemical reactivity inhibited, prohibited and reversed by liquid additives: examples from crystal-form screens
Authors of publication	Arhangelskis, Mihails; Bučar, Dejan-Krešimir; Bordignon, Simone; Chierotti, Michele R.; Stratford, Samuel A.; Voinovich, Dario; Jones, William; Hasa, Dritan
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	9
Pages of publication	3264 - 3269
a	17.9007 ± 0.0002 Å
b	6.3022 ± 0.0001 Å
c	20.9554 ± 0.0002 Å
α	90°
β	105.356 ± 0.001°
γ	90°
Cell volume	2279.66 ± 0.05 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
263692 (current)	2021-04-05	cif/ Updating files of 1560122, 1560123, 1560124 Original log message: Adding full bibliography for 1560122--1560124.cif.	1560123.cif
261093	2021-01-21	cif/ Adding structures of 1560122, 1560123, 1560124 via cif-deposit CGI script.	1560123.cif