Crystallography Open Database

Information card for entry 2022636

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Structure parameters

Formula	C20 H22 Cl2 N2 O4
Calculated formula	C20 H22 Cl2 N2 O4
SMILES	C12(CCCCC1)OO[C@H]([C@H](Nc1ccc(cc1)Cl)OO2)Nc1ccc(cc1)Cl.C12(CCCCC1)OO[C@@H]([C@@H](Nc1ccc(cc1)Cl)OO2)Nc1ccc(cc1)Cl
Title of publication	Twist-chair conformation of the tetraoxepane ring remains unchanged in tetraoxaspirododecane diamines
Authors of publication	Khalilov, Leonard M.; Mescheryakova, Ekaterina S.; Bikmukhametov, Kamil Sh.; Makhmudiyarova, Natalia N.; Shangaraev, Kamil R.; Tulyabaev, Arthur R.
Journal of publication	Acta Crystallographica, Section C: Structural Chemistry
Year of publication	2020
Journal volume	76
Journal issue	3
Pages of publication	276 - 286
a	10.5362 ± 0.0009 Å
b	9.4705 ± 0.0006 Å
c	20.3165 ± 0.0017 Å
α	90°
β	99.462 ± 0.008°
γ	90°
Cell volume	1999.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1008
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.1883
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
276701 (current)	2022-07-07	cif/ hkl/ Adding structures of 2022636 via cif-deposit CGI script.	2022636.cif 2022636.hkl