Crystallography Open Database

Information card for entry 1516105

Preview

Coordinates	1516105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 N2 O6
Calculated formula	C22 H26 N2 O6
SMILES	O=C(OC)[C@@H]1CN2CCc3c4c([nH]c3[C@@H]2C[C@H]1C(C(=O)OC)C(=O)OC)cccc4.O=C(OC)[C@H]1CN2CCc3c4c([nH]c3[C@H]2C[C@@H]1C(C(=O)OC)C(=O)OC)cccc4
Title of publication	Total synthesis of (±)-hirsutine: application of phosphine-catalyzed imine-allene [4 + 2] annulation.
Authors of publication	Villa, Reymundo A.; Xu, Qihai; Kwon, Ohyun
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	17
Pages of publication	4634 - 4637
a	11.618 ± 0.003 Å
b	12.024 ± 0.003 Å
c	16.15 ± 0.004 Å
α	90°
β	110.574 ± 0.004°
γ	90°
Cell volume	2112.2 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1738
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.1807
Weighted residual factors for all reflections included in the refinement	0.2301
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516105.cif
113743	2014-05-13	cif/ Adding structures of 1516105 via cif-deposit CGI script.	1516105.cif