Crystallography Open Database

Information card for entry 7113573

Preview

Coordinates	7113573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H33 N O4
Calculated formula	C26 H33 N O4
SMILES	C(C[C@@H](C)C[C@H](C)[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1)OCc1ccccc1
Title of publication	Total synthesis of (+)-kalkitoxin
Authors of publication	White, James D.; Lee, Chang-Sun; Xu, Qing
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	16
Pages of publication	2012 - 2013
a	29.048 ± 0.007 Å
b	5.7108 ± 0.0006 Å
c	14.709 ± 0.003 Å
α	90°
β	102.212 ± 0.008°
γ	90°
Cell volume	2384.8 ± 0.8 Å³
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Duplicate of	7103851
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210607 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7103851, 7113573. Marking entry 7113573 as duplicate of entry 7103851.	7113573.cif
180249	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35.	7113573.cif
115137	2014-06-02	cif/ Adding structures of 7113573 via cif-deposit CGI script.	7113573.cif