Crystallography Open Database

Information card for entry 7218720

Preview

Coordinates	7218720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 F N3 O5
Calculated formula	C26 H26 F N3 O5
SMILES	c12ccccc1c(c[nH]2)CCN/C=C(C(=O)OC)/[C@@H](C(=O)OCC)[C@@H]1C(=O)Nc2c1cc(cc2)F.c12ccccc1c(c[nH]2)CCN/C=C(C(=O)OC)/[C@H](C(=O)OCC)[C@H]1C(=O)Nc2c1cc(cc2)F
Title of publication	One-pot synthesis of 6,11-dihydro-5H-indolizino[8,7-b]indoles via sequential formation of β-enamino ester, Michael addition and Pictet-Spengler reactions
Authors of publication	Yan, Chao Guo; Zhu, Dan; Sun, Jing
Journal of publication	RSC Adv.
Year of publication	2014
a	7.4883 ± 0.0008 Å
b	14.9998 ± 0.0015 Å
c	15.5192 ± 0.0016 Å
α	61.259 ± 0.003°
β	89.624 ± 0.003°
γ	87.591 ± 0.003°
Cell volume	1526.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0996
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.2039
Weighted residual factors for all reflections included in the refinement	0.22
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
180518 (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 7/21/87.	7218720.cif
126658	2014-11-08	cif/ Adding structures of 7218718, 7218719, 7218720, 7218721, 7218722, 7218723 via cif-deposit CGI script.	7218720.cif