Crystallography Open Database

Information card for entry 4028887

Preview

Coordinates	4028887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 N3 O2
Calculated formula	C23 H19 N3 O2
SMILES	C12(c3c(ccnc3)C(C(=O)N1C)(C(=O)N2C)c1ccccc1)c1ccccc1
Title of publication	Azaisoquinolinones: N Positions Tell You Different Stories in Their Optical Properties
Authors of publication	Junbo Li; Junkuo Gao; Gang Li; Weiwei Xiong; Qichun Zhang
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	12760 - 12768
a	11.3009 ± 0.0002 Å
b	7.81 ± 0.0001 Å
c	20.9263 ± 0.0003 Å
α	90°
β	98.766 ± 0.001°
γ	90°
Cell volume	1825.38 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0469
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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