Crystallography Open Database

Information card for entry 7158072

Preview

Coordinates	7158072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 Br N3 O3
Calculated formula	C23 H22 Br N3 O3
SMILES	Brc1ccc([C@@H]2[C@H]([C@@H](N[C@@H]2C(=O)OCC)c2ccccc2)C(=O)n2nccc2)cc1
Title of publication	Cu(I)-Catalyzed asymmetric <i>exo</i>-selective synthesis of substituted pyrrolidines <i>via</i> a 1,3-dipolar cycloaddition reaction.
Authors of publication	Biswas, Rayhan G.; Ray, Sumit K.; Kannaujiya, Vinod K.; Unhale, Rajshekhar A.; Singh, Vinod K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	21
Pages of publication	4685 - 4690
a	5.6515 ± 0.0012 Å
b	8.034 ± 0.002 Å
c	12.082 ± 0.003 Å
α	81.886 ± 0.008°
β	88.585 ± 0.009°
γ	73.865 ± 0.009°
Cell volume	521.6 ± 0.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	0.926
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
266178 (current)	2021-06-05	cif/ Updating files of 7158072 Original log message: Adding full bibliography for 7158072.cif.	7158072.cif
265052	2021-05-08	cif/ Adding structures of 7158072 via cif-deposit CGI script.	7158072.cif