Crystallography Open Database

Information card for entry 1554879

Preview

Coordinates	1554879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.33333 H40.33333 N O9.33333
Calculated formula	C28.3333 H40.3333 N O9.33333
SMILES	O=C1[C@](OC(=O)[C@H](C)CC)(C(=O)C=C(OC)[C@@]1(C)CC1=C(OC)C(=C(N)[C@](C1=O)(O)C)C(=O)[C@H](C)CC)C.OC
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	8.09067 ± 0.00008 Å
b	25.4976 ± 0.0003 Å
c	41.3088 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	8521.7 ± 0.15 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	4
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	0.0426
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1554879.cif
238175	2019-11-24	cif/ Adding structures of 1554879 via cif-deposit CGI script.	1554879.cif