Crystallography Open Database

Information card for entry 1563749

Preview

Coordinates	1563749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H37 N O4 Si
Calculated formula	C29 H37 N O4 Si
SMILES	Cc1cc2c(c(n1)OC)c(c1c(c2)C[C@H](C1=O)[C@H](c1ccc(cc1)C)O[Si](C)(C)C(C)(C)C)OC.Cc1cc2c(c(n1)OC)c(c1c(c2)C[C@@H](C1=O)[C@@H](c1ccc(cc1)C)O[Si](C)(C)C(C)(C)C)OC
Title of publication	Assembly of Multicyclic Isoquinoline Scaffolds from Pyridines: Formal Total Synthesis of Fredericamycin A
Authors of publication	Wang, Fang-Xin; Yan, Jialei; Liu, Zhixin; Zhu, Tingshun; Liu, Yingguo; Ren, Shichao; Lv, Wen-Xin; Jin, Zhichao; Chi, Yonggui Robin
Journal of publication	Chemical Science
Year of publication	2021
a	12.9594 ± 0.0004 Å
b	15.028 ± 0.0004 Å
c	28.0269 ± 0.0011 Å
α	90°
β	95.99 ± 0.002°
γ	90°
Cell volume	5428.5 ± 0.3 Å³
Cell temperature	116 ± 2 K
Ambient diffraction temperature	116 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1052
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266757 (current)	2021-06-29	cif/ Adding structures of 1563749, 1563750 via cif-deposit CGI script.	1563749.cif