Crystallography Open Database

Information card for entry 7121515

Preview

Coordinates	7121515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 F2 N O4
Calculated formula	C17 H21 F2 N O4
Title of publication	Minimising conformational bias in fluoroprolines through vicinal difluorination.
Authors of publication	Hofman, Gert-Jan; Ottoy, Emile; Light, Mark E.; Kieffer, Bruno; Kuprov, Ilya; Martins, Jose C.; Sinnaeve, Davy; Linclau, Bruno
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	40
Pages of publication	5118 - 5121
a	9.3962 ± 0.0003 Å
b	10.839 ± 0.0003 Å
c	33.4374 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3405.45 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228359 (current)	2019-11-17	cif/ Updating files of 7121515 Original log message: Adding full bibliography for 7121515.cif.	7121515.cif
207351	2018-04-16	cif/ Adding structures of 7121515 via cif-deposit CGI script.	7121515.cif