Crystallography Open Database

Information card for entry 7243651

Preview

Coordinates	7243651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N3
Calculated formula	C21 H23 N3
SMILES	n1(c2ccccc2c2C3N(CCC3)c3ccccc3N(Cc12)C)C
Title of publication	Organocatalytic cascade aldimine condensation/[1,6]-hydride transfer/Mannich-type cyclization: sustainable access to indole-2,3-fused diazocanes
Authors of publication	Wang, Lin-Xuan; Qiu, Bin; An, Xiao-De; Dong, Pei-Zhen; Liu, Rui-Bin; Xiao, Jian
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	20
Pages of publication	8181 - 8186
a	15.4459 ± 0.0006 Å
b	7.45856 ± 0.00017 Å
c	16.2431 ± 0.0006 Å
α	90°
β	118.081 ± 0.005°
γ	90°
Cell volume	1650.99 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270458 (current)	2021-11-06	cif/ Updating files of 7243651 Original log message: Adding full bibliography for 7243651.cif.	7243651.cif
269415	2021-10-01	cif/ Adding structures of 7243651 via cif-deposit CGI script.	7243651.cif