Crystallography Open Database

Information card for entry 4028837

Preview

Coordinates	4028837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 N2 O2
Calculated formula	C23 H18 N2 O2
SMILES	O=C1N(c2ccc(cc2)C)C2=CC(C(=O)c3nc4c(c1c23)cccc4)(C)C
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	11.0418 ± 0.0008 Å
b	11.3456 ± 0.0009 Å
c	28.3218 ± 0.0019 Å
α	90°
β	93.79 ± 0.007°
γ	90°
Cell volume	3540.3 ± 0.4 Å³
Cell temperature	200.01 ± 0.1 K
Ambient diffraction temperature	200.01 ± 0.1 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	0.1456
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1962
Goodness-of-fit parameter for all reflections included in the refinement	0.88
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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