Crystallography Open Database

Information card for entry 4515829

Preview

Coordinates	4515829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N4 O3
Calculated formula	C28 H28 N4 O3
SMILES	CN(C)C[C@H]1OCCn2c3ccccc3c(c2)C2=C(C(=O)NC2=O)c2c3ccccc3n(c2)CC1
Title of publication	Synthesis and Characterization of the Selective, Reversible PKC<sub>β</sub> Inhibitor (9 S)-9-[(Dimethylamino)methyl]-6,7,10,11-tetrahydro-9 H,18 H-5,21:12,17-dimethenodibenzo[ e,k]pyrrolo[3,4- h][1,4,13]oxadiazacyclohexadecine-18,20(19 H)-dione, Ruboxistaurin (LY333531).
Authors of publication	Lewin, Anita H.; Brieaddy, Larry; Deschamps, Jeffrey R.; Imler, Gregory H.; Mascarella, S. Wayne; Reddy, P. Anantha; Carroll, F. Ivy
Journal of publication	ACS chemical neuroscience
Year of publication	2019
Journal volume	10
Journal issue	1
Pages of publication	246 - 251
a	9.2036 ± 0.0002 Å
b	22.0461 ± 0.0005 Å
c	11.8589 ± 0.0003 Å
α	90°
β	90.067 ± 0.001°
γ	90°
Cell volume	2406.21 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1017
Residual factor for significantly intense reflections	0.0917
Weighted residual factors for significantly intense reflections	0.2143
Weighted residual factors for all reflections included in the refinement	0.2226
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225929 (current)	2019-11-10	cif/ Adding structures of 4515829 via cif-deposit CGI script.	4515829.cif