Crystallography Open Database

Information card for entry 1552403

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Structure parameters

Formula	C11 H18 N2 O
Calculated formula	C11 H18 N2 O
SMILES	Oc1ccc(C)cc1.N1CCNCC1
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	5.9035 ± 0.001 Å
b	8.3771 ± 0.0016 Å
c	21.98 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1087 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0278
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	1552403.cif
219188	2019-10-09	cif/ Adding structures of 1552401, 1552402, 1552403 via cif-deposit CGI script.	1552403.cif