Crystallography Open Database

Information card for entry 4029960

Preview

Coordinates	4029960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 N2 O4 S
Calculated formula	C16 H22 N2 O4 S
SMILES	C1(=O)N([C@H](CS1)C(=O)CCN(C)OC)Cc1ccc(cc1)OC
Title of publication	Total Synthesis of (+)-18-epi-Latrunculol A: Development of a Synthetic Route.
Authors of publication	Williams, Brett D.; Smith, 3rd, Amos B
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	19
Pages of publication	9284 - 9296
a	5.1338 ± 0.0001 Å
b	15.8134 ± 0.0004 Å
c	20.2951 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1647.61 ± 0.07 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 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	0.0348
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178478 (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 4/02/99.	4029960.cif
124819	2014-10-06	cif/ Updating files of 4029959, 4029960 Original log message: Adding full bibliography for 4029959--4029960.cif.	4029960.cif
124130	2014-09-23	cif/ Adding structures of 4029960 via cif-deposit CGI script.	4029960.cif