Crystallography Open Database

Information card for entry 4036612

Preview

Coordinates	4036612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H29 N O S
Calculated formula	C37 H29 N O S
SMILES	s1c(c2c(c3ccccc3)c(c(c(c3ccccc3)c2c1)c1ccccc1)c1ccccc1)C(=O)N1CCCC1
Title of publication	Synthesis of Benzo[c]thiophenes by Rhodium(III)-Catalyzed Dehydrogenative Annulation.
Authors of publication	Fukuzumi, Keita; Unoh, Yuto; Nishii, Yuji; Satoh, Tetsuya; Hirano, Koji; Miura, Masahiro
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	6
Pages of publication	2474 - 2481
a	11.605 ± 0.007 Å
b	20.355 ± 0.013 Å
c	12.058 ± 0.008 Å
α	90°
β	92.968 ± 0.007°
γ	90°
Cell volume	2845 ± 3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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