Crystallography Open Database

Information card for entry 1554776

Preview

Coordinates	1554776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H26 N1.6 O10
Calculated formula	C33 H26 N1.6 O10
SMILES	Oc1c2c3c(c4c(c(=O)c3cn(CCO)c2=O)[C@@]23c5c(c(O)cc(c5C(=O)[C@H]4[C@@H]3OC(=O)C)C)C(=O)OC2)c(c1)C.c1cccnc1
Title of publication	New duclauxamide from Penicillium manginii YIM PH30375 and structure revision of the duclauxin family.
Authors of publication	Cao, Pei; Yang, Jing; Miao, Cui-Ping; Yan, Yijun; Ma, Ya-Tuan; Li, Xiao-Nian; Zhao, Li-Xing; Huang, Sheng-Xiong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	5
Pages of publication	1146 - 1149
a	13.871 ± 0.0009 Å
b	15.1622 ± 0.0009 Å
c	64.627 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	13592 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.2965
Residual factor for significantly intense reflections	0.1368
Weighted residual factors for significantly intense reflections	0.2977
Weighted residual factors for all reflections included in the refinement	0.3783
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274567 (current)	2022-04-19	cif/1: Fixing some Z values and formulae	1554776.cif
238114	2019-11-24	cif/ Adding structures of 1554776 via cif-deposit CGI script.	1554776.cif