Crystallography Open Database

Information card for entry 4027182

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Structure parameters

Formula	C21 H19 N3 O6
Calculated formula	C21 H19 N3 O6
SMILES	NC1=C(C#N)[C@]23C(=O)c4c([C@]3(O1)N(CCC)C(=C2C(=O)OC)C(=O)OC)cccc4.NC1=C(C#N)[C@@]23C(=O)c4c([C@@]3(O1)N(CCC)C(=C2C(=O)OC)C(=O)OC)cccc4
Title of publication	Synthesis of Heterocyclic [3.3.3]Propellanes via a Sequential Four-Component Reaction
Authors of publication	Abdolali Alizadeh; Atieh Rezvanian; Long-Guan Zhu
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4385 - 4390
a	9.9784 ± 0.0005 Å
b	13.6537 ± 0.0007 Å
c	14.6285 ± 0.0007 Å
α	90°
β	104.214 ± 0.005°
γ	90°
Cell volume	1932 ± 0.17 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027182.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027182.cif
81250	2013-04-14	cif/ Adding structures of 4027182 via cif-deposit CGI script.	4027182.cif