Crystallography Open Database

Information card for entry 4038054

Preview

Coordinates	4038054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H44 O5
Calculated formula	C28 H44 O5
SMILES	O1[C@@]2([C@@](O)(C)CC[C@H](O)C2)C(=O)C=C2[C@]1(O)CC[C@]1([C@H]2CC[C@@H]1[C@@H](/C=C/[C@@H](C(C)C)C)C)C
Title of publication	Biomimetic Synthesis of Chaxine and its Related Compounds.
Authors of publication	Niki, Misaki; Hirata, Yushi; Nakazaki, Atsuo; Wu, Jing; Kawagishi, Hirokazu; Nishikawa, Toshio
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	12.4242 ± 0.0007 Å
b	7.1204 ± 0.0004 Å
c	14.6853 ± 0.0007 Å
α	90°
β	94.29 ± 0.007°
γ	90°
Cell volume	1295.5 ± 0.12 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.1041
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1583
Weighted residual factors for all reflections included in the refinement	0.1798
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
249337 (current)	2020-03-13	cif/ Adding structures of 4038054 via cif-deposit CGI script.	4038054.cif