Crystallography Open Database

Information card for entry 1512234

Preview

Coordinates	1512234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H37 N3 O2
Calculated formula	C23 H37 N3 O2
SMILES	O=C1N(CC2(N1C(C)(C)C)CN(c1c2cc(OC)cc1)C(C)(C)C)C(C)(C)C
Title of publication	Pd(0)-Catalyzed Sequential C-N Bond Formation via Allylic and Aromatic C-H Amination of α-Methylstyrenes with Diaziridinone.
Authors of publication	Ramirez, Thomas A.; Wang, Qian; Zhu, Yingguang; Zheng, Huaiji; Peng, Xingao; Cornwall, Richard G.; Shi, Yian
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	16
Pages of publication	4210 - 4213
a	10.8005 ± 0.001 Å
b	18.9134 ± 0.0018 Å
c	11.8008 ± 0.0011 Å
α	90°
β	111.678 ± 0.005°
γ	90°
Cell volume	2240.1 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
176729 (current)	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.	1512234.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	1512234.cif
87938	2013-08-27	cif/ Adding structures of 1512234 via cif-deposit CGI script.	1512234.cif