Crystallography Open Database

Information card for entry 4036788

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Coordinates	4036788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H49 Br2 N5 O7 S2
Calculated formula	C63 H49 Br2 N5 O7 S2
Title of publication	I<sub>2</sub>-Catalyzed sulfenylation of indoles and pyrroles using triethylammonium thiolates as sulfenylating agents.
Authors of publication	Fan, Wei; Yang, Zhen; Jiang, Bo; Li, Guigen
Journal of publication	Organic chemistry frontiers : an international journal of organic chemistry
Year of publication	2017
Journal volume	4
Journal issue	6
Pages of publication	1091 - 1102
a	12.3295 ± 0.0011 Å
b	13.0067 ± 0.0012 Å
c	18.5167 ± 0.0016 Å
α	82.403 ± 0.002°
β	75.715 ± 0.001°
γ	70.487 ± 0.001°
Cell volume	2708.3 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2123
Residual factor for significantly intense reflections	0.0947
Weighted residual factors for significantly intense reflections	0.2052
Weighted residual factors for all reflections included in the refinement	0.2263
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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