Crystallography Open Database

Information card for entry 1567875

Preview

Coordinates	1567875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 Cl F6 N2 O5
Calculated formula	C22 H27 Cl F6 N2 O5
SMILES	Clc1ccccc1[C@H]1[NH2+]C[C@]2(OC1)C[C@@H]([NH2+]C1CC1)CCC2.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].Clc1ccccc1[C@@H]1[NH2+]C[C@@]2(OC1)C[C@H]([NH2+]C1CC1)CCC2.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-]
Title of publication	A Vending Machine for Drug-like Molecules - Automated Synthesis of Virtual Screening Hits
Authors of publication	McMillan, Angus E.; Wu, Wilson W. X.; Nichols, Paula L.; Wanner, Benedikt M.; Bode, Jeffrey W.
Journal of publication	Chemical Science
Year of publication	2022
a	9.125 ± 0.0001 Å
b	10.278 ± 0.0002 Å
c	13.8974 ± 0.0003 Å
α	77.831 ± 0.002°
β	85.183 ± 0.001°
γ	67.565 ± 0.002°
Cell volume	1177.66 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278865 (current)	2022-10-29	cif/ Adding structures of 1567873, 1567874, 1567875, 1567876 via cif-deposit CGI script.	1567875.cif