Crystallography Open Database

Information card for entry 4035090

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Structure parameters

Formula	C26 H24 O3 S
Calculated formula	C26 H24 O3 S
SMILES	O=C1C(=C(S(=O)(=O)c2ccc(cc2)C)c2c1cccc2)c1ccc(cc1)C(C)(C)C
Title of publication	Substrate-Controlled Generation of 3-Sulfonylated 1-Indenones and 3-Arylated ( Z)-Indenes via Cu-Catalyzed Radical Cyclization Cascades of o-Alkynylbenzonitriles.
Authors of publication	Zhu, Xiao-Tong; Lu, Qiu-Li; Wang, Xiang; Zhang, Tian-Shu; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	17
Pages of publication	9890 - 9901
a	9.8859 ± 0.0008 Å
b	10.2261 ± 0.0009 Å
c	11.994 ± 0.001 Å
α	73.329 ± 0.001°
β	84.566 ± 0.002°
γ	73.789 ± 0.001°
Cell volume	1115.23 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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