Crystallography Open Database

Information card for entry 7245633

Preview

Coordinates	7245633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 N3
Calculated formula	C16 H11 N3
SMILES	n1c([C@]2([C@H](c3ccccc3)[C@@H]2C#N)C#N)cccc1.n1c([C@@]2([C@@H](c3ccccc3)[C@H]2C#N)C#N)cccc1
Title of publication	Base-promoted highly efficient synthesis of nitrile-substituted cyclopropanes via Michael-initiated ring closure
Authors of publication	Ye, Min; Xu, Fan; Bai, Yun; Zhang, Fanglian; Wang, Wenjia; Qian, Yiping; Chen, Zhengwang
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	44
Pages of publication	28576 - 28579
a	9.3594 ± 0.0009 Å
b	12.4742 ± 0.0012 Å
c	11.0555 ± 0.0012 Å
α	90°
β	95.258 ± 0.004°
γ	90°
Cell volume	1285.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0961
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278466 (current)	2022-10-07	cif/ Adding structures of 7245632, 7245633 via cif-deposit CGI script.	7245633.cif