Crystallography Open Database

Information card for entry 4028838

Preview

Coordinates	4028838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 I N2 O
Calculated formula	C22 H15 I N2 O
SMILES	Ic1c(n2c3cc(c(c4nc5ccccc5c(c34)c2=O)C)C)cccc1
Title of publication	I2/O2-Promoted Domino Reactions of Isatins or 3-Hydroxyindolin-2-one Derivatives with Enaminones
Authors of publication	Wen-Juan Hao; Jian-Qiang Wang; Xiao-Ping Xu; Shi-Lei Zhang; Shun-Yi Wang; Shun-Jun Ji
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	12362 - 12373
a	30.901 ± 0.004 Å
b	30.901 ± 0.004 Å
c	8.0232 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	7661.1 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1324
Residual factor for significantly intense reflections	0.1149
Weighted residual factors for significantly intense reflections	0.4048
Weighted residual factors for all reflections included in the refinement	0.422
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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