Crystallography Open Database

Information card for entry 1518568

Preview

Coordinates	1518568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H37 N5 O8 S
Calculated formula	C31 H37 N5 O8 S
SMILES	c12c(cccc1cccn2)NC(=O)NCC1=CC(=O)N(C[C@H]([C@H](CN(C)S(=O)(=O)c2cc3c(cc2)OCCO3)O1)C)[C@H](CO)C
Title of publication	Synthesis of Oxazocenones via Gold(I)-Catalyzed 8-Endo-Dig Hydroalkoxylation of Alkynamides.
Authors of publication	Scully, Stephen S.; Zheng, Shao-Liang; Wagner, Bridget K.; Schreiber, Stuart L.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	418 - 421
a	10.9519 ± 0.0005 Å
b	18.6953 ± 0.0007 Å
c	14.864 ± 0.0006 Å
α	90°
β	100.907 ± 0.003°
γ	90°
Cell volume	2988.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1518568.cif
133008	2015-03-04	cif/ Updating files of 1518568, 1518569, 1518570, 1518571, 1518572 Original log message: Adding full bibliography for 1518568--1518572.cif.	1518568.cif
129954	2015-01-17	cif/ Adding structures of 1518568 via cif-deposit CGI script.	1518568.cif