Crystallography Open Database

Information card for entry 1552401

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Structure parameters

Formula	C18 H26 N2 O2
Calculated formula	C18 H26 N2 O2
SMILES	C1NCCNC1.Oc1cc(C)ccc1.Cc1cc(ccc1)O
Title of publication	Consistency and variability of cocrystals containing positional isomers: the self-assembly evolution mechanism of supramolecular synthons of cresol–piperazine
Authors of publication	Wang, Na; Huang, Xin; Chen, Lihang; Yang, Jinyue; Li, Xin; Ma, Jiayuan; Bao, Ying; Li, Fei; Yin, Qiuxiang; Hao, Hongxun
Journal of publication	IUCrJ
Year of publication	2019
Journal volume	6
Journal issue	6
a	5.5482 ± 0.0017 Å
b	12.167 ± 0.003 Å
c	24.556 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1657.7 ± 0.8 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552401.cif
219188	2019-10-09	cif/ Adding structures of 1552401, 1552402, 1552403 via cif-deposit CGI script.	1552401.cif