Crystallography Open Database

Information card for entry 7159218

Preview

Coordinates	7159218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O3
Calculated formula	C20 H30 O3
SMILES	O1[C@@H]2[C@@]3([C@H]([C@@H]1O)CC[C@H]3[C@@H]1CC=C3[C@](C)(CC[C@H](O)C3)[C@H]1C2)C
Title of publication	Synthesis of menarandroside A from dehydroepiandrosterone.
Authors of publication	Offei, Samuel D.; Arman, Hadi D.; Yoshimoto, Francis K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	15
Pages of publication	3172 - 3176
a	7.5237 ± 0.0001 Å
b	22.9939 ± 0.0002 Å
c	9.7103 ± 0.0001 Å
α	90°
β	90.13 ± 0.001°
γ	90°
Cell volume	1679.87 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0433
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283466 (current)	2023-05-05	cif/ Updating files of 7159215, 7159216, 7159217, 7159218 Original log message: Adding full bibliography for 7159215--7159218.cif.	7159218.cif
281262	2023-03-02	cif/ Adding structures of 7159215, 7159216, 7159217, 7159218 via cif-deposit CGI script.	7159218.cif