Crystallography Open Database

Information card for entry 1504277

Preview

Coordinates	1504277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 I N O3
Calculated formula	C15 H16 I N O3
SMILES	Ic1ccc(cc1)C(=O)N[C@@H]1C(=O)OCC(=C\C)/[C@H]1C
Title of publication	Total synthesis of the putative structure of lucentamycin A.
Authors of publication	Pal, Ujjwal; Ranatunga, Sujeewa; Ariyarathna, Yamuna; Del Valle, Juan R.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	22
Pages of publication	5298 - 5301
a	4.9426 ± 0.0001 Å
b	12.8163 ± 0.0004 Å
c	23.5105 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1489.29 ± 0.07 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
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	0.0354
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0419
Weighted residual factors for all reflections included in the refinement	0.0446
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	1504277.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504277.cif
39565	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504277 via cif-deposit CGI script.	1504277.cif