Crystallography Open Database

Information card for entry 7156965

Preview

Coordinates	7156965.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-3-((S)-4-((2-Bromophenyl)amino)-3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-3-fluoro-1-methylindolin-2-one
Formula	C25 H20 Br F N4 O2
Calculated formula	C25 H20 Br F N4 O2
Title of publication	Squaramide-catalyzed asymmetric Mannich reactions between 3-fluorooxindoles and pyrazolinone ketimines.
Authors of publication	Zhang, Qing-Da; Zhao, Bo-Liang; Li, Bing-Yu; Du, Da-Ming
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	30
Pages of publication	7182 - 7191
a	6.4813 ± 0.0013 Å
b	16.177 ± 0.003 Å
c	21.944 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2300.8 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153.15 K
Number of distinct elements	6
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	0.0435
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
225229 (current)	2019-11-08	cif/ Updating files of 7156965 Original log message: Adding full bibliography for 7156965.cif.	7156965.cif
216915	2019-07-10	cif/ Adding structures of 7156965 via cif-deposit CGI script.	7156965.cif