Crystallography Open Database

Information card for entry 1555034

Preview

Coordinates	1555034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 Fe N O3 S
Calculated formula	C25 H27 Fe N O3 S
SMILES	[cH]12[c]34[c]5([Fe]6789%1013([c]1([c]6([c]7([c]8([c]91C)C)C)C)C)[cH]2[cH]5%10)N(C=CC4=O)S(=O)(=O)c1ccc(C)cc1
Title of publication	Enantioselective synthesis of planar-chiral ferrocene-fused 4-pyridones and their application in construction of pyridine-based organocatalyst library.
Authors of publication	Ogasawara, Masamichi; Wada, Shiro; Isshiki, Erika; Kamimura, Takumi; Yanagisawa, Akira; Takahashi, Tamotsu; Yoshida, Kazuhiro
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	2286 - 2289
a	15.0789 ± 0.0011 Å
b	8.6357 ± 0.0007 Å
c	18.2167 ± 0.0014 Å
α	90°
β	106.122 ± 0.001°
γ	90°
Cell volume	2278.8 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1555034.cif
238283	2019-11-24	cif/ Adding structures of 1555034 via cif-deposit CGI script.	1555034.cif