Crystallography Open Database

Information card for entry 1549876

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Structure parameters

Formula	C13 H14 Cl N O3
Calculated formula	C13 H14 Cl N O3
SMILES	ClCCNC(=O)C12C3C4C1C1C2C3C41C(=O)OC
Title of publication	Poly(2-oxazoline)s with pendant cubane groups
Authors of publication	Glassner, Mathias; Verbraeken, Bart; Jerca, Valentin Victor; Van Hecke, Kristof; Tsanaktsidis, John; Hoogenboom, Richard
Journal of publication	Polymer Chemistry
Year of publication	2018
Journal volume	9
Journal issue	39
Pages of publication	4840
a	9.1082 ± 0.0005 Å
b	10.2539 ± 0.0006 Å
c	25.5319 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2384.5 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0822
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1763
Weighted residual factors for all reflections included in the refinement	0.2002
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549876.cif
230960	2019-11-17	cif/ Updating files of 1549874, 1549875, 1549876 Original log message: Adding full bibliography for 1549874--1549876.cif.	1549876.cif
210385	2018-09-04	cif/ Adding structures of 1549874, 1549875, 1549876 via cif-deposit CGI script.	1549876.cif