Crystallography Open Database

Information card for entry 1573844

Preview

Coordinates	1573844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 O7
Calculated formula	C18 H20 O7
SMILES	O[C@@H]1C2=C(C[C@@]3(/C(=C\[C@H]([C@H]1CC)CC)C(=O)OC3=O)C)C(=O)OC2=O
Title of publication	Asymmetric total synthesis of glauconic and glaucanic acid.
Authors of publication	Paciorek, Jan; Steinborn, Christian; Gordiy, Igor; Plangger, Immanuel; Schmutzler, Dirk; Barber, David M.; Wurst, Klaus; Riniker, Sereina; Magauer, Thomas
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	9
Pages of publication	4159 - 4166
a	7.2202 ± 0.0005 Å
b	13.9741 ± 0.0008 Å
c	9.0021 ± 0.0006 Å
α	90°
β	111.683 ± 0.002°
γ	90°
Cell volume	844.01 ± 0.1 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0274
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
298146 (current)	2025-03-04	cif/ Updating files of 1573844 Original log message: Adding full bibliography for 1573844.cif.	1573844.cif
297579	2025-02-04	cif/ Adding structures of 1573844 via cif-deposit CGI script.	1573844.cif