Crystallography Open Database

Information card for entry 7153879

Preview

Coordinates	7153879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H25 N O3
Calculated formula	C16 H25 N O3
SMILES	N1([C@H](COC1=O)C(C)C)C(=O)[C@]1([C@](C1)(CC)C=C)CC
Title of publication	Asymmetric synthesis of 3,3,5,5-tetrasubstituted 1,2-dioxolanes: total synthesis of epiplakinic acid F.
Authors of publication	Tian, Xiang-Yin; Han, Jian-Wei; Zhao, Qiong; Wong, Henry N. C.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	22
Pages of publication	3686 - 3700
a	7.2984 ± 0.0019 Å
b	10.981 ± 0.003 Å
c	10.041 ± 0.003 Å
α	90°
β	90.375 ± 0.004°
γ	90°
Cell volume	804.7 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0327
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153879.cif
116103	2014-06-07	cif/ Adding structures of 7153879, 7153880 via cif-deposit CGI script.	7153879.cif