Crystallography Open Database

Information card for entry 4031040

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Structure parameters

Formula	C17 H24 N2 O2
Calculated formula	C17 H24 N2 O2
SMILES	N1([C@H](CCC1)C(C)C)N1C(=O)OC[C@@H]1Cc1ccccc1
Title of publication	Mn-Mediated Radical-Ionic Annulations of Chiral N-Acylhydrazones.
Authors of publication	Slater, Kara A.; Friestad, Gregory K.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	12
Pages of publication	6432 - 6440
a	11.2911 ± 0.0014 Å
b	11.5932 ± 0.0013 Å
c	12.2066 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1597.8 ± 0.3 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 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	0.0643
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0893
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	Yes
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.	4031040.cif
140149	2015-07-05	cif/ Updating files of 4031040 Original log message: Adding full bibliography for 4031040.cif.	4031040.cif
137742	2015-06-04	cif/ Adding structures of 4031040 via cif-deposit CGI script.	4031040.cif