Crystallography Open Database

Information card for entry 1507380

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Structure parameters

Formula	C17 H24 N2 O2
Calculated formula	C17 H24 N2 O2
SMILES	O(C(=O)[C@]1(N=CN([C@@H]1C(C)C)C(C)C)c1ccccc1)C.O(C(=O)[C@@]1(N=CN([C@H]1C(C)C)C(C)C)c1ccccc1)C
Title of publication	Novel multicomponent reaction for the combinatorial synthesis of 2-imidazolines.
Authors of publication	Bon, Robin S.; Hong, Chongen; Bouma, Marinus J.; Schmitz, Rob F.; de Kanter, Frans J. J.; Lutz, Martin; Spek, Anthony L.; Orru, Romano V. A.
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	20
Pages of publication	3759 - 3762
a	16.862 ± 0.0002 Å
b	11.0458 ± 0.0001 Å
c	16.9723 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3161.16 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507380.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507380.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507380.cif
53874	2012-04-20	cif/ Adding structures of 1507380 via cif-deposit CGI script.	1507380.cif