Crystallography Open Database

Information card for entry 1503739

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Structure parameters

Formula	C28 H36 N2 O2
Calculated formula	C28 H36 N2 O2
SMILES	Oc1c(/C=N/[C@@H]([C@H](/N=C/c2ccccc2O)C2CCCCC2)C2CCCCC2)cccc1
Title of publication	Stereospecific synthesis of alkyl-substituted vicinal diamines from the mother diamine: overcoming the "intrinsic barrier" to the diaza-Cope rearrangement reaction.
Authors of publication	Kim, Hyunwoo; Staikova, Mima; Lough, Alan J.; Chin, Jik
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	1
Pages of publication	157 - 160
a	5.9303 ± 0.0003 Å
b	10.3195 ± 0.0007 Å
c	39.85 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2438.7 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1503739.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.	1503739.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503739.cif
39035	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503739 via cif-deposit CGI script.	1503739.cif