Crystallography Open Database

Information card for entry 7158170

Preview

Coordinates	7158170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H33 Br N4 O
Calculated formula	C40 H33 Br N4 O
SMILES	Brc1cc2c(N=C([C@H]3[C@@H]([C@@]4(N[C@@H]3c3ccccc3)C(=O)N(N=C4c3ccccc3)c3ccccc3)c3ccccc3)C2(C)C)cc1.Brc1cc2c(N=C([C@@H]3[C@H]([C@]4(N[C@H]3c3ccccc3)C(=O)N(N=C4c3ccccc3)c3ccccc3)c3ccccc3)C2(C)C)cc1
Title of publication	Diastereoselective synthesis of indolenine-based spiro[pyrazolone-4,2'-pyrrolidine] scaffolds via 1,3-dipolar cycloaddition of 4-aminopyrazolones, aldehydes, and indolenines.
Authors of publication	Nawaz, Shah; Wei, Shiqiang; Huang, Yue; Wang, Wenyao; Qu, Jingping; Wang, Baomin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	32
Pages of publication	6964 - 6968
a	12.2987 ± 0.0007 Å
b	12.4224 ± 0.0007 Å
c	13.2018 ± 0.0008 Å
α	75.801 ± 0.002°
β	69.663 ± 0.002°
γ	66.425 ± 0.001°
Cell volume	1720.08 ± 0.17 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1373
Weighted residual factors for all reflections included in the refinement	0.1582
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
268927 (current)	2021-09-06	cif/ Updating files of 7158170 Original log message: Adding full bibliography for 7158170.cif.	7158170.cif
267545	2021-07-15	cif/ Adding structures of 7158170 via cif-deposit CGI script.	7158170.cif