Crystallography Open Database

Information card for entry 7158656

Preview

Coordinates	7158656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 N3 O4
Calculated formula	C17 H21 N3 O4
SMILES	o1c(ccc1c1cc(N(=O)=O)c(NCCN2CCOCC2)cc1)C
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	7.1082 ± 0.0001 Å
b	14.5273 ± 0.0002 Å
c	31.578 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3260.84 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7158656.cif
274732	2022-04-28	cif/ Adding structures of 7158654, 7158655, 7158656, 7158657, 7158658, 7158659 via cif-deposit CGI script.	7158656.cif