Crystallography Open Database

Information card for entry 1574037

Preview

Coordinates	1574037.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,2'-[(4-Butoxyphenyl)methylene]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
Formula	C27 H36 O5
Calculated formula	C27 H36 O5
SMILES	C1(=C(C(=O)CC(C1)(C)C)C(C1=C(CC(CC1=O)(C)C)O)c1ccc(cc1)OCCCC)O
Title of publication	2,2′-[(4-Butoxyphenyl)methylene]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
Authors of publication	Suresh Babu, N.; Anbu Chudar Azhagan, S.; Loganathan, B.; Sughanya, V.; Ayyappan, J.
Journal of publication	IUCrData
Year of publication	2025
Journal volume	10
Journal issue	2
a	10.3372 ± 0.0014 Å
b	11.3286 ± 0.0015 Å
c	12.4559 ± 0.0016 Å
α	105.428 ± 0.007°
β	114.185 ± 0.007°
γ	97.344 ± 0.008°
Cell volume	1235.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1289
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
297935 (current)	2025-03-01	cif/ Adding structures of 1574037 via cif-deposit CGI script.	1574037.cif