Crystallography Open Database

Information card for entry 2023475

2023474 << 2023475 >> 2023476

Preview

Coordinates	2023475.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-<i>tert</i>-Butyl-4-hydroxy-2-methoxy-8-methyl-7-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-2-en-9-one
Formula	C26 H42 O3
Calculated formula	C26 H42 O3
Title of publication	Synthesis and crystal structure analysis of substituted bi-cyclo-[3.3.1]nona-nones.
Authors of publication	König, Julien A; Morgenstern, Bernd; Jauch, Johann
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 5
Pages of publication	405 - 411
a	15.1165 ± 0.0005 Å
b	13.9068 ± 0.0004 Å
c	12.815 ± 0.0004 Å
α	90°
β	113.218 ± 0.001°
γ	90°
Cell volume	2475.81 ± 0.13 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
299926 (current)	2025-06-03	cif/ Updating files of 2023472, 2023473, 2023474, 2023475 Original log message: Adding full bibliography for 2023472--2023475.cif.	2023475.cif
299328	2025-04-18	cif/ Adding structures of 2023472, 2023473, 2023474, 2023475 via cif-deposit CGI script.	2023475.cif