Crystallography Open Database

Information card for entry 2244067

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Structure parameters

Chemical name	<i>anti</i>-10-Butyl-10,11,22,23-tetrahydro-9<i>H</i>,21<i>H</i>-5,8:15,12-bis(metheno)[1,5,11]triazacyclohexadecino[1,16-<i>a</i>:5,6-<i>a</i>']diindole
Formula	C33 H33 N3
Calculated formula	C33 H33 N3
SMILES	n12c3c(cc(cc3)CN(Cc3cc4c(n(c5c4cccc5)CCC2)cc3)CCCC)c2c1cccc2
Title of publication	Synthesis and crystal structure of <i>anti</i>-10-butyl-10,11,22,23-tetrahydro-9<i>H</i>,21<i>H</i>-5,8:15,12-bis(metheno)[1,5,11]triazacyclohexadecino[1,16-<i>a</i>:5,6-<i>a</i>']diindole
Authors of publication	Kubono, Koji; Tani, Keita; Kashiwagi, Yukiyasu; Tani, Fumito; Matsumoto, Taisuke
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	5
a	7.9106 ± 0.0003 Å
b	10.4468 ± 0.0004 Å
c	15.5735 ± 0.0005 Å
α	79.988 ± 0.003°
β	77.717 ± 0.003°
γ	77.909 ± 0.003°
Cell volume	1218.33 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
274370 (current)	2022-04-06	cif/ hkl/ Adding structures of 2244067 via cif-deposit CGI script.	2244067.cif 2244067.hkl