Crystallography Open Database

Information card for entry 2023472

2023471 << 2023472 >> 2023473

Preview

Coordinates	2023472.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Methoxybicyclo[3.3.1]non-3-ene-2,9-dione
Formula	C10 H12 O3
Calculated formula	C10 H12 O3
SMILES	O=C1C=C(OC)[C@@H]2CCC[C@H]1C2=O
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	6.4819 ± 0.0004 Å
b	7.4766 ± 0.0005 Å
c	9.0627 ± 0.0005 Å
α	90°
β	99.546 ± 0.002°
γ	90°
Cell volume	433.12 ± 0.05 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	2023472.cif
299328	2025-04-18	cif/ Adding structures of 2023472, 2023473, 2023474, 2023475 via cif-deposit CGI script.	2023472.cif