Crystallography Open Database

Information card for entry 7245632

Preview

Coordinates	7245632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N3
Calculated formula	C17 H13 N3
SMILES	n1c([C@]2([C@H]([C@@H]2c2cc(ccc2)C)C#N)C#N)cccc1.n1c([C@@]2([C@@H]([C@H]2c2cc(ccc2)C)C#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	9.1611 ± 0.0017 Å
b	28.828 ± 0.006 Å
c	5.3391 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1410 ± 0.5 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1316
Residual factor for significantly intense reflections	0.1207
Weighted residual factors for significantly intense reflections	0.3122
Weighted residual factors for all reflections included in the refinement	0.3193
Goodness-of-fit parameter for all reflections included in the refinement	1.0359
Diffraction radiation wavelength	0.71073 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.	7245632.cif