Crystallography Open Database

Information card for entry 1558005

Preview

Coordinates	1558005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 O6
Calculated formula	C25 H34 O6
SMILES	O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]12O[C@](OC\1=C\C(=O)OC)(OC)C)C
Title of publication	Improved Synthesis and Determination of the Biologically Active Diastereomer of YK11
Authors of publication	Kanno, Yuichiro; Kusakabe, Taichi; Saito, Nao; Kikkawa, Shoko; Takahashi, Keisuke; Azumaya, Isao; Nemoto, Kiyomitsu; Kato, Keisuke
Journal of publication	Molbank
Year of publication	2020
Journal volume	2020
Journal issue	2
Pages of publication	M1125
a	15.7937 ± 0.0003 Å
b	7.4944 ± 0.0001 Å
c	20.8812 ± 0.0002 Å
α	90°
β	97.436 ± 0.0013°
γ	90°
Cell volume	2450.8 ± 0.06 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.041
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251752 (current)	2020-05-05	cif/ Adding structures of 1558005 via cif-deposit CGI script.	1558005.cif