Crystallography Open Database

Information card for entry 7240762

Preview

Structure parameters

Chemical name	'4,4-isopropylidene bisphenol-2,3-xylenol-3,5-xylenol'
Formula	C23 H26 O3
Calculated formula	C23 H26 O3
SMILES	Oc1ccc(cc1)C(C)(C)c1ccc(O)cc1.Oc1cc(cc(c1)C)C
Title of publication	Invitation to Submit: The Cambridge Structural Database Selective enclathration of xylenols: synergistic effects of mixed hosts
Authors of publication	Bouanga Boudiombo, Jacky S.; Su, Hong; Ravenscroft, N.; Bourne, Susan A.; Nassimbeni, Luigi
Journal of publication	CrystEngComm
Year of publication	2020
a	6.3007 ± 0.0003 Å
b	20.7627 ± 0.0011 Å
c	29.9858 ± 0.0014 Å
α	90°
β	95.787 ± 0.002°
γ	90°
Cell volume	3902.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240762.cif
292638	2024-06-28	cif/7: Fixing Z values and formulae	7240762.cif
253345	2020-06-23	cif/ Adding structures of 7240761, 7240762, 7240763, 7240764 via cif-deposit CGI script.	7240762.cif