Crystallography Open Database

Information card for entry 7225274

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Structure parameters

Formula	C19 H21 N3 O
Calculated formula	C19 H21 N3 O
SMILES	c12c(cccc1)OC[C@H]1Cc3c(N[C@H]21)n(cc3C#N)C(C)(C)C.c12c(cccc1)OC[C@@H]1Cc3c(N[C@@H]21)n(cc3C#N)C(C)(C)C
Title of publication	Highly stereoselective and catalyst-free synthesis of annulated tetrahydropyridines by intramolecular imino-Diels–Alder reaction under microwave irradiation in water
Authors of publication	Lezana, Nicolás; Matus-Pérez, Massiel; Galdámez, Antonio; Lühr, Susan; Vilches-Herrera, Marcelo
Journal of publication	Green Chem.
Year of publication	2016
Journal volume	18
Journal issue	13
Pages of publication	3712
a	11.725 ± 0.002 Å
b	17.259 ± 0.003 Å
c	16.041 ± 0.003 Å
α	90°
β	90.789 ± 0.009°
γ	90°
Cell volume	3245.8 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0982
Weighted residual factors for significantly intense reflections	0.2434
Weighted residual factors for all reflections included in the refinement	0.2486
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225274.cif
185553	2016-08-07	cif/ Updating files of 7225274 Original log message: Adding full bibliography for 7225274.cif.	7225274.cif
183021	2016-05-19	cif/ Adding structures of 7225274 via cif-deposit CGI script.	7225274.cif