Crystallography Open Database

Information card for entry 1554877

Preview

Coordinates	1554877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N
Calculated formula	C23 H21 N
SMILES	c1ccccc1C#C/C(=C/C1(CCCCC1)C#N)c1ccccc1
Title of publication	Copper-catalyzed trans-carbohalogenation of terminal alkynes with functionalized tertiary alkyl halides.
Authors of publication	Che, Chao; Zheng, Hanliang; Zhu, Gangguo
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1617 - 1620
a	10.4176 ± 0.0004 Å
b	11.9596 ± 0.0004 Å
c	16.0413 ± 0.0006 Å
α	90°
β	114.231 ± 0.002°
γ	90°
Cell volume	1822.51 ± 0.12 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2233
Residual factor for significantly intense reflections	0.1153
Weighted residual factors for significantly intense reflections	0.2096
Weighted residual factors for all reflections included in the refinement	0.24
Goodness-of-fit parameter for all reflections included in the refinement	1.295
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
288245 (current)	2023-12-12	cif/ Removed several misspelt data names since the same space group information is already provided using proper data names.	1554877.cif
238173	2019-11-24	cif/ Adding structures of 1554877 via cif-deposit CGI script.	1554877.cif