Crystallography Open Database

Information card for entry 7156013

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Structure parameters

Formula	C18 H15 N3 O
Calculated formula	C18 H15 N3 O
SMILES	O(c1ccc(c2nc3c(n(C)c4c3cccc4)nc2)cc1)C
Title of publication	A novel approach to 5H-pyrazino[2,3-b]indoles via annulation of 3-diazoindolin-2-imines with 2H-azirines or 5-alkoxyisoxazoles under Rh(ii) catalysis.
Authors of publication	Ruvinskaya, Julia O.; Rostovskii, Nikolai V.; Filippov, Ilya P.; Khlebnikov, Alexander F.; Novikov, Mikhail S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2017
Journal volume	16
Journal issue	1
Pages of publication	38 - 42
a	5.5664 ± 0.0003 Å
b	8.8236 ± 0.0005 Å
c	28.6221 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1405.79 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0505
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7156013.cif
230639	2019-11-17	cif/ Updating files of 7156013 Original log message: Adding full bibliography for 7156013.cif.	7156013.cif
204034	2017-12-07	cif/ Adding structures of 7156013 via cif-deposit CGI script.	7156013.cif