Crystallography Open Database

Information card for entry 1558896

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Structure parameters

Formula	C18 H20 O2
Calculated formula	C18 H20 O2
SMILES	OC[C@H]1[C@H]([C@H](CO)[C@@H]1c1ccccc1)c1ccccc1
Title of publication	Synthesis and characterization of BPA-free polyesters by incorporating a semi-rigid cyclobutanediol monomer
Authors of publication	Shahni, Rahul K.; Mabin, Micah; Wang, Zhihan; Shaik, Muneer; Ugrinov, Angel; Chu, Qianli R.
Journal of publication	Polymer Chemistry
Year of publication	2020
Journal volume	11
Journal issue	37
Pages of publication	6081 - 6090
a	17.9616 ± 0.0007 Å
b	7.6761 ± 0.0003 Å
c	21.5205 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2967.1 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	109.99 K
Number of distinct elements	3
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	0.0825
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.204
Weighted residual factors for all reflections included in the refinement	0.2071
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1558896.cif
273808	2022-03-18	cif/1: Fixing Z values and formulae	1558896.cif
257932	2020-10-06	cif/ Updating files of 1558896 Original log message: Adding full bibliography for 1558896.cif.	1558896.cif
255581	2020-08-22	cif/ Adding structures of 1558896 via cif-deposit CGI script.	1558896.cif