Crystallography Open Database

Information card for entry 7115703

Preview

Coordinates	7115703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C H Br N O S
Calculated formula	C5.14286 Br0.285714 N0.285714 O0.857143 S0.285714
SMILES	Brc1cc(ccc1)C(=O)c1c[nH]c(S(=O)(=O)c2ccc(cc2)C)c1
Title of publication	Silver-catalyzed cyclization of 2-pyridyl alkynyl carbinols with isocyanides: divergent synthesis of indolizines and pyrroles
Authors of publication	Xianyu Meng; Peiqiu Liao; Jianquan Liu; Xihe Bi
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	11837
a	7.1457 ± 0.0007 Å
b	9.8623 ± 0.0011 Å
c	11.5311 ± 0.0011 Å
α	96.212 ± 0.001°
β	94.459 ± 0.001°
γ	97.061 ± 0.001°
Cell volume	798.31 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.094
Weighted residual factors for significantly intense reflections	0.2639
Weighted residual factors for all reflections included in the refinement	0.2771
Goodness-of-fit parameter for all reflections included in the refinement	2.178
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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