Crystallography Open Database

Information card for entry 7218721

Preview

Coordinates	7218721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 F N3 O6
Calculated formula	C31 H36 F N3 O6
SMILES	c12ccc(cc1c(c[nH]2)CCN/C=C(C(=O)OC)/[C@@H]([C@@H]1c2c(ccc(c2)F)N(CCCC)C1=O)C(=O)OCC)OC.c12ccc(cc1c(c[nH]2)CCN/C=C(C(=O)OC)/[C@H]([C@H]1c2c(ccc(c2)F)N(CCCC)C1=O)C(=O)OCC)OC
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	7.7364 ± 0.0012 Å
b	14.951 ± 0.002 Å
c	14.954 ± 0.002 Å
α	118.534 ± 0.004°
β	92.439 ± 0.005°
γ	90.153 ± 0.004°
Cell volume	1517.7 ± 0.4 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	0.1687
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1562
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	7218721.cif
126658	2014-11-08	cif/ Adding structures of 7218718, 7218719, 7218720, 7218721, 7218722, 7218723 via cif-deposit CGI script.	7218721.cif