Crystallography Open Database

Information card for entry 1503740

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Structure parameters

Formula	C22 H28 N2 O2
Calculated formula	C22 H28 N2 O2
SMILES	N1[C@@H](C(C)C)N2[C@@H](C(C)C)Oc3ccccc3[C@@H]2[C@H]1c1ccccc1O
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	9.7907 ± 0.0001 Å
b	18.3356 ± 0.0002 Å
c	22.0661 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3961.27 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0251
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1503740.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.	1503740.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503740.cif
39036	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503740 via cif-deposit CGI script.	1503740.cif