Crystallography Open Database

Information card for entry 7218679

Preview

Coordinates	7218679.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	()-trans-NSD-09-184-F1
Formula	C20 H25 N O3
Calculated formula	C20 H25 N O3
SMILES	O=C[C@H]1[C@H](c2c[nH]c3c2cc(OC)c(OC)c3)C=C(CC1(C)C)C
Title of publication	One-pot Biomimetic Total Synthesis of Yuehchukene via the Organocatalytic Alkylation-cyclization Process of a Sterically Encumbered α-Alkyl Enal
Authors of publication	Dange, Nitin S.; HONG, BOR-CHERNG; Lee, Gene-Hsiang
Journal of publication	RSC Adv.
Year of publication	2014
a	10.6171 ± 0.0003 Å
b	11.0858 ± 0.0003 Å
c	14.9945 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1764.84 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.1141
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	0.882
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
180517 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/86.	7218679.cif
126248	2014-11-05	cif/ Adding structures of 7218679 via cif-deposit CGI script.	7218679.cif