Crystallography Open Database

Information card for entry 7158698

Preview

Coordinates	7158698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 N2 O
Calculated formula	C22 H14 N2 O
SMILES	O=C(c1nc2c(n3c1cc1c3cccc1)cccc2)c1ccccc1
Title of publication	A direct entry to polycyclic quinoxaline derivatives <i>via</i> I<sub>2</sub>-DMSO mediated oxidative decarboxylation of α-amino acids and the subsequent Pictet-Spengler cyclization reaction.
Authors of publication	Samanta, Surya Kanta; Sarkar, Rumpa; Sengupta, Utsav; Das, Sayan; Ganguly, Debabani; Hasija, Avantika; Chopra, Deepak; Bera, Mrinal K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	22
Pages of publication	4650 - 4658
a	3.8833 ± 0.0004 Å
b	16.3577 ± 0.0013 Å
c	23.692 ± 0.002 Å
α	90°
β	90.16 ± 0.004°
γ	90°
Cell volume	1505 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1234
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
276676 (current)	2022-07-06	cif/ Updating files of 7158698, 7158699 Original log message: Adding full bibliography for 7158698--7158699.cif.	7158698.cif
275471	2022-05-17	cif/ Adding structures of 7158698, 7158699 via cif-deposit CGI script.	7158698.cif