Crystallography Open Database

Information card for entry 1554876

Preview

Coordinates	1554876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 N2 O4.5
Calculated formula	C29 H27 N2 O4.5
SMILES	O=C1C(=C(c2c[nH]c3c2cccc3)C(=O)C(=C1c1c([nH]c2c1cccc2)C(C=C)(C)C)OC)OC.O
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	14.3037 ± 0.0001 Å
b	14.0845 ± 0.0001 Å
c	23.7866 ± 0.0002 Å
α	90°
β	91.922 ± 0.001°
γ	90°
Cell volume	4789.36 ± 0.06 Å³
Cell temperature	104 ± 7 K
Ambient diffraction temperature	104 ± 7 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1554876.cif
238172	2019-11-24	cif/ Adding structures of 1554876 via cif-deposit CGI script.	1554876.cif