Crystallography Open Database

Information card for entry 4025730

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Structure parameters

Formula	C32 H32 N2
Calculated formula	C32 H32 N2
SMILES	N1([C@@H]([C@H](C(=N\c2ccccc2)/c2ccccc12)CCCC)c1ccccc1)Cc1ccccc1.N1([C@H]([C@@H](C(=N\c2ccccc2)/c2ccccc12)CCCC)c1ccccc1)Cc1ccccc1
Title of publication	Tandem Synthesis of 2,3-Dihydro-4-iminoquinolines via Three-Component Alkyne-Imine Metathesis
Authors of publication	Akio Saito; Jun Kasai; Tomoyo Konishi; Yuji Hanzawa
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	6980 - 6982
a	9.5092 ± 0.0003 Å
b	12.9612 ± 0.0004 Å
c	19.9169 ± 0.0006 Å
α	90°
β	90.0511 ± 0.0018°
γ	90°
Cell volume	2454.77 ± 0.13 Å³
Cell temperature	93 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4025730.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4025730.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025730.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025730.cif
11535	2011-02-15	../uploads/cif-deposit/cod/cif Adding structures of 4025730 via cif-deposit CGI script.	4025730.cif