Crystallography Open Database

Information card for entry 4034522

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Structure parameters

Formula	C10 H18 Cl N O
Calculated formula	C10 H18 Cl N O
SMILES	C1[C@@]23[C@@](CO1)(C[NH2+]C2)CCCC3.[Cl-]
Title of publication	Far Away from Flatland. Synthesis and Molecular Structure of Dihetera[3.3.<i>n</i>]propellanes and Trihetera[3.3.<i>n</i>]propellanes: Advanced Analogues of Morpholine/Piperazine.
Authors of publication	Sokolenko, Yevhenii M.; Yurov, Yevhen Yu; Vashchenko, Bohdan V.; Hryshchuk, Oleksandr V.; Filimonova, Yuliia; Ostapchuk, Eugeniy N.; Artemenko, Artem; Zaremba, Oleg V.; Grygorenko, Oleksandr O.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	21
Pages of publication	13908 - 13921
a	24.981 ± 0.005 Å
b	7.1333 ± 0.0013 Å
c	12.15 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2165.1 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1006
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034522.cif
223027	2019-11-04	cif/ Adding structures of 4034522 via cif-deposit CGI script.	4034522.cif