Crystallography Open Database

Information card for entry 7110001

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Coordinates	7110001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 N S
Calculated formula	C20 H15 N S
SMILES	s1c(c2c([nH]c(c2)c2ccccc2)c2ccccc2)ccc1
Title of publication	'One pot' regiospecific synthesis of polysubstituted pyrroles from benzylamines and ynones under metal free conditions
Authors of publication	Jinhai Shen; Guolin Cheng; Xiuling Cui
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	10641
a	6.1065 ± 0.0004 Å
b	7.7764 ± 0.0006 Å
c	16.7309 ± 0.001 Å
α	90°
β	99.353 ± 0.006°
γ	90°
Cell volume	783.93 ± 0.09 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	0.843
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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