Crystallography Open Database

Information card for entry 4027121

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Structure parameters

Formula	C22 H23 N O4
Calculated formula	C22 H23 N O4
SMILES	c1c(c(ccc1/C=C(/C=C/Cc1cc(c(cc1)OC)OC)\C#N)OC)OC
Title of publication	Transmissive Olefination Route to Putative "Morinol I" Lignans
Authors of publication	Lihua Yao; Bhaskar Pitta; P. C. Ravikumar; Matthew Purzycki; Fraser F. Fleming
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3651 - 3657
a	7.7171 ± 0.0002 Å
b	8.9158 ± 0.0002 Å
c	15.6711 ± 0.0005 Å
α	100.275 ± 0.002°
β	100.391 ± 0.002°
γ	107.028 ± 0.002°
Cell volume	982.94 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027121.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027121.cif
81189	2013-04-14	cif/ Adding structures of 4027121 via cif-deposit CGI script.	4027121.cif