Crystallography Open Database

Information card for entry 7155362

Preview

Coordinates	7155362.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	epoxy_ingenol derivative
Formula	C39 H59 Br O7 Si2
Calculated formula	C39 H59 Br O7 Si2
SMILES	Brc1ccc(C(=O)O[C@H]2C(=C[C@@]34[C@]2(O)[C@@H]2O[C@@]2(C[C@H](C3=O)[C@H]2[C@@](O[Si](C)(C)C(C)(C)C)(C[C@H]4C)C2(C)C)CO[Si](C)(C)C(C)(C)C)C)cc1.Brc1ccc(C(=O)O[C@@H]2C(=C[C@]34[C@@]2(O)[C@H]2O[C@]2(C[C@@H](C3=O)[C@@H]2[C@](O[Si](C)(C)C(C)(C)C)(C[C@@H]4C)C2(C)C)CO[Si](C)(C)C(C)(C)C)C)cc1
Title of publication	Total synthesis of natural derivatives and artificial analogs of 13-oxyingenol and their biological evaluation.
Authors of publication	Ohyoshi, Takayuki; Tamura, Yuki; Hayakawa, Ichiro; Hirai, Go; Miyazawa, Yamato; Funakubo, Shota; Sodeoka, Mikiko; Kigoshi, Hideo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	48
Pages of publication	11426 - 11437
a	14.369 ± 0.002 Å
b	15.522 ± 0.003 Å
c	20.704 ± 0.004 Å
α	87.071 ± 0.002°
β	81.557 ± 0.002°
γ	64.601 ± 0.002°
Cell volume	4125.8 ± 1.3 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2126
Residual factor for significantly intense reflections	0.1423
Weighted residual factors for significantly intense reflections	0.3578
Weighted residual factors for all reflections included in the refinement	0.4093
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
190256 (current)	2017-01-09	cif/ Updating files of 7155362 Original log message: Adding full bibliography for 7155362.cif.	7155362.cif
188452	2016-11-15	cif/ Adding structures of 7155362 via cif-deposit CGI script.	7155362.cif