Crystallography Open Database

Information card for entry 7153124

Preview

Coordinates	7153124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H0 N8 O4
Calculated formula	C16 H20 O5
SMILES	O=C1O[C@@H](Cc2c1c1OC([C@@H](O)Cc1c(OC)c2)(C)C)C
Title of publication	The first asymmetric total synthesis of (+)-coriandrone A and B.
Authors of publication	Wang, Wenjing; Xue, Jijun; Tian, Tian; Jiao, Yingdong; Li, Ying
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	39
Pages of publication	6686 - 6690
a	8.7505 ± 0.0005 Å
b	10.8915 ± 0.0006 Å
c	15.6217 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1488.84 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0648
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180317 (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 7/15/31.	7153124.cif
88964	2013-10-09	cif/ Adding structures of 7153124 via cif-deposit CGI script.	7153124.cif