Crystallography Open Database

Information card for entry 1558075

Preview

Coordinates	1558075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Fe N O3
Calculated formula	C21 H21 Fe N O3
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[C@@H]1Nc2c([C@@H](O)[C@H]1C(=O)OC)cccc2)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Enantio- and diastereoselective conjugate borylation/Mannich cyclization
Authors of publication	Larin, Egor M.; Loup, Joachim; Polishchuk, Iuliia; Ross, Rachel J.; Whyte, Andrew; Lautens, Mark
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	22
Pages of publication	5716 - 5723
a	7.9439 ± 0.0004 Å
b	8.6162 ± 0.0004 Å
c	25.8718 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1770.83 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0249
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0519
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
257296 (current)	2020-10-06	cif/ Updating files of 1558075 Original log message: Adding full bibliography for 1558075.cif.	1558075.cif
253840	2020-07-06	cif/ Updating files of 1558075 Original log message: Adding full bibliography for 1558075.cif.	1558075.cif
252156	2020-05-19	cif/ Adding structures of 1558075 via cif-deposit CGI script.	1558075.cif