Crystallography Open Database

Information card for entry 1554874

Preview

Coordinates	1554874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H30 O8
Calculated formula	C23 H30 O8
SMILES	O1[C@@]2(O[C@]3([C@@]4(O)[C@]52C(=O)C(=C(OC)[C@@]25[C@H](C(=C4C)OC)[C@]3(O[C@]12[C@@H](CC)C)O)C)C)C
Title of publication	Phloroglucinol heterodimers and bis-indolyl alkaloids from the sponge-derived fungus Aspergillus sp. SCSIO 41018
Authors of publication	Guo, Cui; Wang, Pei; Lin, Xiuping; Salendra, Limbadri; Kong, Fandong; Liao, Shengrong; Yang, Bin; Zhou, Xuefeng; Wang, Junfeng; Liu, Yonghong
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	17
Pages of publication	3053
a	8.0029 ± 0.0001 Å
b	15.3468 ± 0.0003 Å
c	17.8042 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2186.69 ± 0.06 Å³
Cell temperature	299.44 ± 0.1 K
Ambient diffraction temperature	299.44 ± 0.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
238170 (current)	2019-11-24	cif/ Adding structures of 1554874 via cif-deposit CGI script.	1554874.cif