Crystallography Open Database

Information card for entry 7159346

Preview

Coordinates	7159346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 Br N2 O4
Calculated formula	C27 H23 Br N2 O4
SMILES	Brc1ccc([C@@H]2c3c(onc3c3ccccc3)N(Cc3ccccc3)[C@](O)(C(=O)OC)C2)cc1
Title of publication	Construction of chiral <i>N</i>,<i>O</i>-hemiaminals <i>via</i> a copper-catalyzed enantioselective Michael/<i>N</i>-hemiacetalization cascade reaction.
Authors of publication	Li, Kuiliang; Gao, Siyu; Zha, Zhenggen; Wang, Zhiyong
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	21
Pages of publication	4404 - 4408
a	10.1902 ± 0.00011 Å
b	11.29931 ± 0.00013 Å
c	21.3624 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2459.71 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0326
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284333 (current)	2023-06-05	cif/ Updating files of 7159346 Original log message: Adding full bibliography for 7159346.cif.	7159346.cif
283707	2023-05-12	cif/ Adding structures of 7159346 via cif-deposit CGI script.	7159346.cif