Crystallography Open Database

Information card for entry 4030767

Preview

Structure parameters

Formula	C14 H17 N O
Calculated formula	C14 H17 N O
SMILES	O=C1[C@@H]2N([C@@H]2CCC1)[C@@H](c1ccccc1)C
Title of publication	The aza-wharton reaction: syntheses of cyclic allylic amines and vicinal hydroxyamines from the respective acylaziridines.
Authors of publication	Silva, Saúl; Rodrigues, Paula; Bento, Isabel; Maycock, Christopher D.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	6
Pages of publication	3067 - 3074
a	7.6917 ± 0.0009 Å
b	11.1008 ± 0.0016 Å
c	14.3086 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1221.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0581
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030767.cif
178486	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07.	4030767.cif
134833	2015-04-04	cif/ Updating files of 4030767, 4030768 Original log message: Adding full bibliography for 4030767--4030768.cif.	4030767.cif
133049	2015-03-05	cif/ Adding structures of 4030767 via cif-deposit CGI script.	4030767.cif