Crystallography Open Database

Information card for entry 7158345

Preview

Coordinates	7158345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 N4 O
Calculated formula	C23 H26 N4 O
SMILES	O1/C(=N\C(CC(C)(C)C)(C)C)c2c(n3nnc(c13)c1ccccc1)cccc2
Title of publication	A Pd-catalyzed one-pot cascade consisting of C-C/C-O/N-N bond formation to access benzoxazine fused 1,2,3-triazoles.
Authors of publication	Soam, Pooja; Gaba, Hashmita; Mandal, Debasish; Tyagi, Vikas
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	45
Pages of publication	9936 - 9945
a	15.2432 ± 0.0013 Å
b	6.8557 ± 0.0004 Å
c	19.6543 ± 0.0015 Å
α	90°
β	99.415 ± 0.007°
γ	90°
Cell volume	2026.3 ± 0.3 Å³
Cell temperature	150 ± 0.2 K
Ambient diffraction temperature	150 ± 0.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.161
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
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
271228 (current)	2021-12-07	cif/ Updating files of 7158345 Original log message: Adding full bibliography for 7158345.cif.	7158345.cif
270137	2021-10-29	cif/ Adding structures of 7158345 via cif-deposit CGI script.	7158345.cif