Crystallography Open Database

Information card for entry 4034598

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Structure parameters

Formula	C20 H15 Cl N2 O
Calculated formula	C20 H15 Cl N2 O
SMILES	Clc1ccc([C@@H]2[C@H](n3c(C=N2)ccc3)C(=O)c2ccccc2)cc1.Clc1ccc([C@H]2[C@@H](n3c(C=N2)ccc3)C(=O)c2ccccc2)cc1
Title of publication	Tandem [4+1+1] Annulation Approach to 4-Acyl-3,4-dihydropyrrolo[1,2- a]pyrazines: Diastereoselective Construction of Dihydropyrazine Units from Pyrroles.
Authors of publication	Dagar, Anuradha; Bae, Gi Hun; Lee, Jeong Hwa; Kim, Ikyon
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	6916 - 6927
a	19.0715 ± 0.0007 Å
b	19.0715 ± 0.0007 Å
c	18.6402 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	6779.9 ± 0.5 Å³
Cell temperature	291.9 ± 0.2 K
Ambient diffraction temperature	291.9 ± 0.2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1342
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034598.cif
223083	2019-11-04	cif/ Adding structures of 4034598 via cif-deposit CGI script.	4034598.cif