Crystallography Open Database

Information card for entry 1543765

Preview

Structure parameters

Formula	C20 H21 N3
Calculated formula	C20 H21 N3
SMILES	N1(N=C(c2ccccc2[C@@]1(CC#N)CC)CC)c1ccccc1
Title of publication	Aryne Compatible Solvents are not Always Innocent.
Authors of publication	Suh, Sung-Eun; Chenoweth, David M.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	16
Pages of publication	4080 - 4083
a	7.1149 ± 0.0003 Å
b	26.5631 ± 0.0011 Å
c	8.515 ± 0.0004 Å
α	90°
β	90.955 ± 0.003°
γ	90°
Cell volume	1609.06 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1647
Weighted residual factors for all reflections included in the refinement	0.1719
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543765.cif
187959	2016-11-06	cif/ Updating files of 1543765, 1543766 Original log message: Adding full bibliography for 1543765--1543766.cif.	1543765.cif
184798	2016-08-04	cif/ Adding structures of 1543765 via cif-deposit CGI script.	1543765.cif