Crystallography Open Database

Information card for entry 7116123

Preview

Coordinates	7116123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H30 Cl N3 O
Calculated formula	C40 H30 Cl N3 O
SMILES	Clc1cc([C@@H]2[C@]3(C(=O)N(c4c3cccc4)Cc3ccccc3)c3c([nH]c4c3cccc4)[C@H]2c2[nH]c3ccccc3c2C)ccc1
Title of publication	Highly diastereo- and enantioselective construction of a spiro[cyclopenta[b]indole-1,3?-oxindole] scaffold via catalytic asymmetric formal [3+2] cycloadditions
Authors of publication	Wei Tan; Xin Li; Yu-Xin Gong; Meng-Di Ge; Feng Shi
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15901
a	12.3755 ± 0.0014 Å
b	12.5125 ± 0.0015 Å
c	22.536 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3489.7 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1489
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116123.cif
129081	2014-12-26	cif/ Adding structures of 7116123 via cif-deposit CGI script.	7116123.cif