Crystallography Open Database

Information card for entry 4027065

Preview

Coordinates	4027065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 N O2 Se
Calculated formula	C13 H17 N O2 Se
SMILES	[Se]=C(NC(C(C)C)C(=O)OC)c1ccccc1
Title of publication	Synthesis of Selenoxo Peptides and Oligoselenoxo Peptides Employing LiAlHSeH
Authors of publication	T. M. Vishwanatha; N. Narendra; Basab Chattopadhyay; Monika Mukherjee; Vommina V. Sureshbabu
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2689 - 2702
a	8.872 ± 0.002 Å
b	9.192 ± 0.0019 Å
c	10.178 ± 0.002 Å
α	103.813 ± 0.011°
β	110.457 ± 0.012°
γ	105.347 ± 0.011°
Cell volume	697.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2728
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
178449 (current)	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 4/02/70.	4027065.cif
81133	2013-04-14	cif/ Adding structures of 4027065 via cif-deposit CGI script.	4027065.cif