Crystallography Open Database

Information card for entry 4034836

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Structure parameters

Formula	C22 H19 N O4
Calculated formula	C22 H19 N O4
SMILES	O(C(=O)c1cn2c(c1c1cc(OC)cc(OC)c1)ccc1c2cccc1)C
Title of publication	Synthesis of Benzoindolizines through 1,5-Electrocyclization/Oxidation Cascades.
Authors of publication	Liu, Si-Wei; Gao, Ying-Juan; Shi, Yin; Zhou, Lin; Tang, Xue; Cui, Hai-Lei
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	22
Pages of publication	13754 - 13764
a	13.876 ± 0.0016 Å
b	8.3029 ± 0.001 Å
c	16.3492 ± 0.0019 Å
α	90°
β	109.509 ± 0.002°
γ	90°
Cell volume	1775.5 ± 0.4 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.0732
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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