Crystallography Open Database

Information card for entry 4130261

Preview

Coordinates	4130261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 Cl5 Fe O3
Calculated formula	C19 H21 Cl5 Fe O3
SMILES	[Fe]12345678([c]9(C(=O)OC[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](O)[C@@H](Cl)[C@@H](Cl)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Catalytic Enantioselective Dihalogenation and the Selective Synthesis of (-)-Deschloromytilipin A and (-)-Danicalipin A.
Authors of publication	Landry, Matthew L.; Hu, Dennis X.; McKenna, Grace M.; Burns, Noah Z.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	15
Pages of publication	5150 - 5158
a	7.8369 ± 0.0018 Å
b	11.551 ± 0.003 Å
c	14.045 ± 0.003 Å
α	109.829 ± 0.003°
β	96.058 ± 0.003°
γ	107.644 ± 0.003°
Cell volume	1108.6 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0257
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.0506
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
240763 (current)	2019-11-25	cif/ Adding structures of 4130261 via cif-deposit CGI script.	4130261.cif