Crystallography Open Database

Information card for entry 1517503

Preview

Coordinates	1517503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 N2 O5 S
Calculated formula	C31 H34 N2 O5 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)N(Cc1ccccc1)C1=C([C@@H]([C@@H]1C(=O)N(CC)CC)C(=O)OC)c1ccccc1.S(=O)(=O)(c1ccc(cc1)C)N(Cc1ccccc1)C1=C([C@H]([C@H]1C(=O)N(CC)CC)C(=O)OC)c1ccccc1
Title of publication	Regiospecific Ficini [2 + 2] Cycloaddition of Ynamides with Cyclic Isoimidium Salts under Catalyst-Free Conditions.
Authors of publication	Yuan, Yini; Bai, Lu; Nan, Jiang; Liu, Jingjing; Luan, Xinjun
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	16
Pages of publication	4316 - 4319
a	11.193 ± 0.0018 Å
b	12.098 ± 0.002 Å
c	12.443 ± 0.002 Å
α	114.492 ± 0.003°
β	94.169 ± 0.003°
γ	98.744 ± 0.003°
Cell volume	1498.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1428
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.2387
Weighted residual factors for all reflections included in the refinement	0.3342
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	1517503.cif
122805	2014-09-06	cif/ Adding structures of 1517503 via cif-deposit CGI script.	1517503.cif