Crystallography Open Database

Information card for entry 1556575

Preview

Coordinates	1556575.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 N4 O7 S
Calculated formula	C28 H30 N4 O7 S
SMILES	S(=O)(=O)(N1[C@@H]2N(c3c([C@@]42OC(=O)[C@@H](n2c(=O)c5c(nc2[C@@H](O)C(C)C)cccc5)C4)cccc3)C(=O)C1(C)C)C
Title of publication	Quinazoline-Containing Indole Alkaloids from the Marine-Derived Fungus <i>Aspergillus</i> sp. HNMF114.
Authors of publication	Kong, Fan-Dong; Zhang, Sheng-Liang; Zhou, Shuang-Qing; Ma, Qing-Yun; Xie, Qing-Yi; Chen, Jin-Ping; Li, Jiu-Hui; Zhou, Li-Man; Yuan, Jing-Zhe; Hu, Zhong; Dai, Hao-Fu; Huang, Xiao-Long; Zhao, You-Xing
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	12
Pages of publication	3456 - 3463
a	8.736 ± 0.00015 Å
b	16.3578 ± 0.0003 Å
c	18.2142 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2602.84 ± 0.08 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
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	0.0318
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
246574 (current)	2020-01-04	cif/ Updating files of 1556575 Original log message: Adding full bibliography for 1556575.cif.	1556575.cif
245135	2019-12-14	cif/ Adding structures of 1556575 via cif-deposit CGI script.	1556575.cif