Crystallography Open Database

Information card for entry 7155388

Preview

Coordinates	7155388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Br F N O2
Calculated formula	C16 H13 Br F N O2
SMILES	Brc1ccccc1[C@H]([C@@]1(c2ccccc2N(C1=O)C)F)O
Title of publication	Catalytic asymmetric aldol addition reactions of 3-fluoro-indolinone derived enolates.
Authors of publication	Zhang, Lijun; Zhang, Wenzhong; Mei, Haibo; Han, Jianlin; Soloshonok, Vadim A.; Pan, Yi
Journal of publication	Organic & biomolecular chemistry
Year of publication	2017
Journal volume	15
Journal issue	2
Pages of publication	311 - 315
a	7.9939 ± 0.0005 Å
b	8.0488 ± 0.0004 Å
c	22.5543 ± 0.0013 Å
α	96.579 ± 0.002°
β	96.368 ± 0.002°
γ	90.008 ± 0.002°
Cell volume	1432.6 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0448
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
191724 (current)	2017-02-04	cif/ Updating files of 7155388 Original log message: Adding full bibliography for 7155388.cif.	7155388.cif
188684	2016-11-26	cif/ Adding structures of 7155388 via cif-deposit CGI script.	7155388.cif