Crystallography Open Database

Information card for entry 1567873

Preview

Coordinates	1567873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 Cl N2 O
Calculated formula	C18 H25 Cl N2 O
SMILES	Clc1ccccc1[C@@H]1NC[C@]2(OC1)C[C@@H](NC1CC1)CCC2.Clc1ccccc1[C@H]1NC[C@@]2(OC1)C[C@H](NC1CC1)CCC2
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	6.0121 ± 0.0001 Å
b	24.3678 ± 0.0001 Å
c	11.421 ± 0.0001 Å
α	90°
β	94.695 ± 0.001°
γ	90°
Cell volume	1667.58 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0319
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	1567873.cif