Crystallography Open Database

Information card for entry 4036498

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Coordinates	4036498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 Br F N O5
Calculated formula	C30 H27 Br F N2 O4
Title of publication	Construction of Vicinal Tetrasubstituted Stereocenters with a C-F Bond through a Catalytic Enantioselective Detrifluoroacetylative Mannich Reaction.
Authors of publication	Liu, Xihong; Zhang, Jinlong; Zhao, Long; Ma, Shixiong; Yang, Dongxu; Yan, Wenjin; Wang, Rui
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12651 - 12658
a	14.4818 ± 0.0007 Å
b	8.7184 ± 0.0004 Å
c	23.3607 ± 0.0011 Å
α	90°
β	107.755 ± 0.005°
γ	90°
Cell volume	2809 ± 0.2 Å³
Cell temperature	293.33 ± 0.1 K
Ambient diffraction temperature	293.33 ± 0.1 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	0.1663
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	0.884
Diffraction radiation probe	x-ray
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
234776 (current)	2019-11-23	cif/ Adding structures of 4036498 via cif-deposit CGI script.	4036498.cif