Crystallography Open Database

Information card for entry 4034380

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Structure parameters

Formula	C17 H14 N2 O2
Calculated formula	C17 H14 N2 O2
SMILES	O=C(c1n[nH]c(c2ccccc2)c1)c1c(O)cc(cc1)C
Title of publication	Substituent-Oriented Synthesis of Substituted Pyrazoles/Chromeno[3,2- c]pyrazoles via Sequential Reactions of Chromones/3-Chlorochromones and Tosylhydrazones.
Authors of publication	Dai, Tianzi; Li, Qunyi; Zhang, Xiaofei; Yang, Chunhao
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	9
Pages of publication	5913 - 5921
a	11.75 ± 0.003 Å
b	5.2155 ± 0.0013 Å
c	22.757 ± 0.005 Å
α	90°
β	102.894 ± 0.005°
γ	90°
Cell volume	1359.4 ± 0.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0927
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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