Crystallography Open Database

Information card for entry 4034147

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Structure parameters

Formula	C16 H12 N2 O4
Calculated formula	C16 H12 N2 O4
SMILES	Oc1c2c(nccc2)c(N(=O)=O)c(c2c(OC)cccc2)c1
Title of publication	Synthesis of Quinolines and Isoquinolines via Site-Selective, Domino Benzannulation of 2- and 3-Chloropyridyl Ynones with Nitromethane.
Authors of publication	Beesu, Mallesh; Mehta, Goverdhan
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	13
Pages of publication	8731 - 8742
a	10.4313 ± 0.0012 Å
b	9.4929 ± 0.001 Å
c	14.4559 ± 0.0017 Å
α	90°
β	106.149 ± 0.004°
γ	90°
Cell volume	1375 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 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	0.0578
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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