Crystallography Open Database

Information card for entry 4033019

Preview

Coordinates	4033019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 Br N O
Calculated formula	C21 H28 Br N O
SMILES	Brc1ccc(cc1)c1c([nH]c(c1CCCC)CCC)C(=O)CCC
Title of publication	MeOTf-Mediated Annulation of Alkylnitriles and Arylalkynes Leading to Polysubstituted NH-Pyrroles.
Authors of publication	Liu, Yu; Yi, Xiangli; Luo, Xuewei; Xi, Chanjuan
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	21
Pages of publication	11391 - 11398
a	26.35 ± 0.005 Å
b	12.971 ± 0.003 Å
c	26.783 ± 0.005 Å
α	90°
β	117.97 ± 0.03°
γ	90°
Cell volume	8085 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.149
Residual factor for significantly intense reflections	0.1055
Weighted residual factors for significantly intense reflections	0.1851
Weighted residual factors for all reflections included in the refinement	0.2035
Goodness-of-fit parameter for all reflections included in the refinement	1.207
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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