Crystallography Open Database

Information card for entry 4027118

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Structure parameters

Formula	C24 H33 N O3
Calculated formula	C24 H33 N O3
SMILES	O=C1O[C@@H](O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)[C@H]2N(CCC=C12)Cc1ccccc1
Title of publication	Formation of Optically Pure Cyclic Amines by Intramolecular Conjugate Displacement
Authors of publication	Ping Cheng; Derrick L. J. Clive
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3348 - 3364
a	9.8475 ± 0.0006 Å
b	11.6751 ± 0.0007 Å
c	19.0604 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2191.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0469
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
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.	4027118.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027118.cif
81186	2013-04-14	cif/ Adding structures of 4027118 via cif-deposit CGI script.	4027118.cif