Crystallography Open Database

Information card for entry 1547071

Preview

Coordinates	1547071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 I N2
Calculated formula	C18 H19 I N2
SMILES	c12ccccc1N[C@@H](C)[C@]12CCN(C1)c1ccc(cc1)I.c12ccccc1[C@]1([C@@H](C)N2)CCN(C1)c1ccc(cc1)I
Title of publication	Reductive CO2 Fixation via Tandem C-C and C-N Bond Formation: Synthesis of Spiro-indolepyrrolidines.
Authors of publication	Zhu, Dao-Yong; Fang, Lei; Han, Hui; Wang, Yazhou; Xia, Ji-Bao
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	16
Pages of publication	4259 - 4262
a	12.7416 ± 0.0004 Å
b	15.7164 ± 0.0003 Å
c	16.1249 ± 0.0005 Å
α	90°
β	90.844 ± 0.003°
γ	90°
Cell volume	3228.69 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0776
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1681
Weighted residual factors for all reflections included in the refinement	0.2101
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1547071.cif
200586	2017-09-12	cif/ Adding structures of 1547071 via cif-deposit CGI script.	1547071.cif