Crystallography Open Database

Information card for entry 2242152

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Structure parameters

Chemical name	9,20-Dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.0^2,7^.0^13,18^]tricosane dihydrate
Formula	C21 H44 N4 O2
Calculated formula	C21 H44 N4 O2
SMILES	N1[C@H]2CCCC[C@@H]2N2CN([C@@H](CC2)C)[C@@H]2CCCC[C@H]2NCC[C@@H]1C.O.O.N1[C@@H]2CCCC[C@H]2N2CN([C@H](CC2)C)[C@H]2CCCC[C@@H]2NCC[C@H]1C.O.O
Title of publication	Crystal structure of 9,20-dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.0^2,7^.0^13,18^]tricosane dihydrate from synchrotron X-ray data
Authors of publication	Moon, Dohyun; Choi, Jong-Ha
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	3
Pages of publication	387 - 389
a	8.387 ± 0.0017 Å
b	10.275 ± 0.002 Å
c	14.115 ± 0.003 Å
α	87.2 ± 0.03°
β	77.83 ± 0.03°
γ	72.31 ± 0.03°
Cell volume	1132.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0812
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	0.919
Diffraction radiation wavelength	0.61 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199127 (current)	2017-07-25	cif/ hkl/ Adding structures of 2242152 via cif-deposit CGI script.	2242152.cif 2242152.hkl