Crystallography Open Database

Information card for entry 8107235

Preview

Coordinates	8107235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 O3
Calculated formula	C23 H28 O3
SMILES	O=C1C(=CC(=Cc2ccc(cc2)C(=O)OC)C=C1C(C)(C)C)C(C)(C)C
Title of publication	The crystal structure of methyl 4-((3,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl) benzoate, C23H28O3
Authors of publication	Zhai, Pengda; Guan, Hui; Wang, Junna; Zhang, Yongkang; Wu, Haixia; Jia, Yifan; Li, Siye; Shan, Juchuan; Ding, Yue
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	857 - 859
a	7.3985 ± 0.0002 Å
b	16.6978 ± 0.0005 Å
c	16.5137 ± 0.0005 Å
α	90°
β	96.699 ± 0.003°
γ	90°
Cell volume	2026.15 ± 0.1 Å³
Cell temperature	89.9 ± 0.4 K
Ambient diffraction temperature	89.9 ± 0.4 K
Number of distinct elements	3
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	0.0573
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
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
283928 (current)	2023-05-22	cif/ Adding structures of 8107235 via cif-deposit CGI script.	8107235.cif