Crystallography Open Database

Information card for entry 7158657

Preview

Coordinates	7158657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 Cl N4 O3
Calculated formula	C17 H19 Cl N4 O3
SMILES	Clc1ncc(c2cc(N(=O)=O)c(NCCN3CCOCC3)cc2)cc1
Title of publication	Scale-up and optimization of the synthesis of dual CBP/BRD4 inhibitor ISOX-DUAL.
Authors of publication	Edmonds, Anthony K.; Oakes, Catherine S.; Hassell-Hart, Storm; Bruyère, Didier; Tizzard, Graham J.; Coles, Simon J.; Felix, Robert; Maple, Hannah J.; Marsh, Graham P.; Spencer, John
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	19
Pages of publication	4021 - 4029
a	31.8053 ± 0.0005 Å
b	14.6164 ± 0.0003 Å
c	7.2574 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3373.81 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275823 (current)	2022-06-06	cif/ Updating files of 7158654, 7158655, 7158656, 7158657, 7158658, 7158659 Original log message: Adding full bibliography for 7158654--7158659.cif.	7158657.cif
274732	2022-04-28	cif/ Adding structures of 7158654, 7158655, 7158656, 7158657, 7158658, 7158659 via cif-deposit CGI script.	7158657.cif