Crystallography Open Database

Information card for entry 4037434

Preview

Coordinates	4037434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H21 N O2
Calculated formula	C28 H21 N O2
SMILES	[nH]1c(c(c(c1c1cccc2c1cccc2)c1ccccc1)C(=O)OC)c1ccccc1
Title of publication	Ruthenium-Catalyzed [3 + 2] Cycloaddition of 2H-Azirines with Alkynes: Access to Polysubstituted Pyrroles.
Authors of publication	Li, Tengfei; Yan, Hao; Li, Xincheng; Wang, Chunxiang; Wan, Boshun
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	23
Pages of publication	12031 - 12037
a	11.6937 ± 0.0018 Å
b	17.642 ± 0.003 Å
c	10.9905 ± 0.0016 Å
α	90°
β	114.645 ± 0.003°
γ	90°
Cell volume	2060.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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