Crystallography Open Database

Information card for entry 7125681

Preview

Coordinates	7125681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 F Mg N3 O5
Calculated formula	C44 H46 F Mg N3 O5
Title of publication	Borohydride intermediates pave the way for magnesium-catalysed enantioselective ketone reduction.
Authors of publication	Vasilenko, Vladislav; Blasius, Clemens K.; Wadepohl, Hubert; Gade, Lutz H.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	8
Pages of publication	1203 - 1206
a	9.5675 ± 0.0004 Å
b	9.7347 ± 0.0004 Å
c	11.497 ± 0.0003 Å
α	65.663 ± 0.003°
β	88.065 ± 0.003°
γ	84.019 ± 0.003°
Cell volume	970.28 ± 0.07 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~2,3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
247582 (current)	2020-02-04	cif/ Updating files of 7125679, 7125680, 7125681 Original log message: Adding full bibliography for 7125679--7125681.cif.	7125681.cif
245465	2019-12-21	cif/ Adding structures of 7125679, 7125680, 7125681 via cif-deposit CGI script.	7125681.cif