Crystallography Open Database

Information card for entry 1506054

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Structure parameters

Formula	C23 H38 N2 O
Calculated formula	C23 H38 N2 O
SMILES	O=C1N([C@H]2C([C@H]3CC[C@@]2(C3)C)(C)C)CCN1[C@@H]1[C@@]2(CC[C@H](C1(C)C)C2)C
Title of publication	Unexpected ring expansion of an enantiopure imidazoline carbene ligand.
Authors of publication	Pelegrí, Adela Sanchez; Elsegood, Mark R. J.; McKee, Vickie; Weaver, George W.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	14
Pages of publication	3049 - 3051
a	13.85 ± 0.004 Å
b	6.406 ± 0.002 Å
c	13.724 ± 0.004 Å
α	90°
β	120.28 ± 0.003°
γ	90°
Cell volume	1051.5 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	1506054.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.	1506054.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506054.cif
47958	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506053, 1506054 via cif-deposit CGI script.	1506054.cif