Crystallography Open Database

Information card for entry 4027181

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Structure parameters

Formula	C21 H19 N3 O4
Calculated formula	C21 H19 N3 O4
SMILES	O1C(=C([C@]23C(=O)c4c([C@@]13N(C(=C2C(=O)OC)C)/C=C/CC)cccc4)C#N)N.O1C(=C([C@@]23C(=O)c4c([C@]13N(C(=C2C(=O)OC)C)/C=C/CC)cccc4)C#N)N
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	9.6045 ± 0.0005 Å
b	17.108 ± 0.0007 Å
c	11.7885 ± 0.0005 Å
α	90°
β	97.614 ± 0.004°
γ	90°
Cell volume	1919.93 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1026
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.224
Weighted residual factors for all reflections included in the refinement	0.2532
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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.	4027181.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.	4027181.cif
81249	2013-04-14	cif/ Adding structures of 4027181 via cif-deposit CGI script.	4027181.cif