Crystallography Open Database

Information card for entry 1555368

Preview

Coordinates	1555368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 N2 O2.5
Calculated formula	C19 H21 N2 O2.5
SMILES	OC.O.N1c2c3c(cccc3)NC(c2C(=O)c2ccccc12)(C)C
Title of publication	Dibenzonaphthyridinones: Heterocycle-to-Heterocycle Synthetic Strategies and Photophysical Studies.
Authors of publication	Palazzo, Teresa A.; Patra, Digambara; Yang, Joung S.; El Khoury, Elsy; Appleton, Mackenzie G.; Haddadin, Makhluf J.; Tantillo, Dean J.; Kurth, Mark J.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5732 - 5735
a	9.5014 ± 0.001 Å
b	17.2076 ± 0.0019 Å
c	9.9401 ± 0.001 Å
α	90°
β	90.682 ± 0.002°
γ	90°
Cell volume	1625.1 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90.15 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	0.0346
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1555368.cif
238564	2019-11-24	cif/ Adding structures of 1555368 via cif-deposit CGI script.	1555368.cif