Crystallography Open Database

Information card for entry 7158076

Preview

Coordinates	7158076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 Br N4 O3
Calculated formula	C27 H23 Br N4 O3
SMILES	Brc1c(C2N(Cc3ccccc3)C(=NC32C(=O)N(C(=O)N(C3=O)C)C)c2ccccc2)cccc1
Title of publication	Chemoselective synthesis of 5,4'-imidazolinyl spirobarbiturates <i>via</i> NBS-promoted cyclization of unsaturated barbiturates and amidines.
Authors of publication	Xu, Hui; Huang, Rong-Lu; Shu, Zhu; Hong, Ran; Zhang, Ze
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	22
Pages of publication	4978 - 4985
a	8.3195 ± 0.0003 Å
b	18.8155 ± 0.0008 Å
c	30.0395 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4702.2 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
267230 (current)	2021-07-05	cif/ Updating files of 7158076 Original log message: Adding full bibliography for 7158076.cif.	7158076.cif
265083	2021-05-11	cif/ Adding structures of 7158076 via cif-deposit CGI script.	7158076.cif