Crystallography Open Database

Information card for entry 7111706

Preview

Coordinates	7111706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 N O4
Calculated formula	C22 H25 N O4
SMILES	c1(ccc(cc1)OC)[C@H](N1C(=O)C(=C(OC)[C@@H]1Cc1ccccc1)C)CO
Title of publication	The first enantioselective synthesis of cytotoxic marine natural product palau’imide and assignment of its C-20 stereochemistry
Authors of publication	Lan, Hong-Qiao; Ruan, Yuan-Ping; Huang, Pei-Qiang
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	29
Pages of publication	5319 - 5321
a	11.079 ± 0.003 Å
b	6.5096 ± 0.0015 Å
c	13.174 ± 0.003 Å
α	90°
β	99.774 ± 0.004°
γ	90°
Cell volume	936.3 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.116
Residual factor for significantly intense reflections	0.1115
Weighted residual factors for significantly intense reflections	0.2765
Weighted residual factors for all reflections included in the refinement	0.2793
Goodness-of-fit parameter for all reflections included in the refinement	1.229
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
180231 (current)	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 7/11/17.	7111706.cif
96742	2014-01-29	cif/ Adding structures of 7111706 via cif-deposit CGI script.	7111706.cif