Crystallography Open Database

Information card for entry 7132852

Preview

Coordinates	7132852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N O2
Calculated formula	C21 H19 N O2
SMILES	n12c(c(C(=O)OC)cc1c1ccc(cc1)C)c1ccccc1CC2
Title of publication	One-pot C-N/C-C bond formation and oxidation of donor-acceptor cyclopropanes with tetrahydroisoquinolines: access to benzo-fused indolizines.
Authors of publication	Karjee, Pallab; Debnath, Bijoy; Mandal, Santu; Saha, Sharajit; Punniyamurthy, Tharmalingam
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	30
Pages of publication	4068 - 4071
a	10.0187 ± 0.0006 Å
b	15.8815 ± 0.001 Å
c	10.6953 ± 0.0007 Å
α	90°
β	99.728 ± 0.002°
γ	90°
Cell volume	1677.28 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1009
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.185
Weighted residual factors for all reflections included in the refinement	0.2209
Goodness-of-fit parameter for all reflections included in the refinement	0.853
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
291536 (current)	2024-05-05	cif/ Updating files of 7132852 Original log message: Adding full bibliography for 7132852.cif.	7132852.cif
290517	2024-03-19	cif/ Adding structures of 7132852 via cif-deposit CGI script.	7132852.cif