Crystallography Open Database

Information card for entry 7159164

Preview

Coordinates	7159164.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Borbasa ERJ750
Formula	C27 H30 N8 O2
Calculated formula	C27 H30 N8 O2
SMILES	[C@@H]1([C@@H]2N(C[C@@H]3CN([C@H]([C@@H](CO)O1)N23)Cc1ccccc1)Cc1ccccc1)n1c2c(c(ncn2)N)nc1
Title of publication	Triaza-tricyclanos - synthesis of a new class of tricyclic nucleoside analogues by stereoselective cascade cyclocondensation.
Authors of publication	Bege, Miklós; Herczeg, Mihály; Bereczki, Ilona; Debreczeni, Nóra; Bényei, Attila; Herczegh, Pál; Borbás, Anikó
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	10
Pages of publication	2213 - 2219
a	7.2246 ± 0.0003 Å
b	14.0455 ± 0.0007 Å
c	24.2928 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2465.1 ± 0.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
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	0.0539
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
283434 (current)	2023-05-05	cif/ Updating files of 7159162, 7159163, 7159164, 7159165 Original log message: Adding full bibliography for 7159162--7159165.cif.	7159164.cif
281032	2023-02-20	cif/ Adding structures of 7159162, 7159163, 7159164, 7159165 via cif-deposit CGI script.	7159164.cif