Crystallography Open Database

Information card for entry 7117669

Preview

Coordinates	7117669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N O2
Calculated formula	C12 H11 N O2
SMILES	c1(ccccc1)c1c[nH]c(c1)C(=O)OC
Title of publication	Nano-copper catalysed highly regioselective synthesis of 2,4-disubstituted pyrroles from terminal alkynes and isocyanides
Authors of publication	Dipak Kumar Tiwari; Jaya Pogula; B. Sridhar; Dharmendra Kumar Tiwari; Pravin R. Likhar
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	13646
a	7.7718 ± 0.0008 Å
b	5.5207 ± 0.0005 Å
c	11.7443 ± 0.0011 Å
α	90°
β	91.969 ± 0.002°
γ	90°
Cell volume	503.6 ± 0.08 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0316
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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