Crystallography Open Database

Information card for entry 4030768

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Structure parameters

Formula	C13 H15 N O
Calculated formula	C13 H15 N O
SMILES	O=C1CC[C@H]2N([C@@H]12)[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	8.1102 ± 0.0014 Å
b	5.2791 ± 0.0009 Å
c	13.309 ± 0.002 Å
α	90°
β	105.678 ± 0.003°
γ	90°
Cell volume	548.62 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	4030768.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.	4030768.cif
134833	2015-04-04	cif/ Updating files of 4030767, 4030768 Original log message: Adding full bibliography for 4030767--4030768.cif.	4030768.cif
133050	2015-03-05	cif/ Adding structures of 4030768 via cif-deposit CGI script.	4030768.cif