Crystallography Open Database

Information card for entry 1511974

1511973 << 1511974 >> 1511975

Preview

Coordinates	1511974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O2
Calculated formula	C17 H13 N O2
SMILES	N1(c2ccccc2C(=C\C=O)/C1=O)Cc1ccccc1
Title of publication	Organocatalytic Michael Addition of Indoles to Isatylidene-3-acetaldehydes: Application to the Formal Total Synthesis of (−)-Chimonanthine
Authors of publication	Liu, Renrong; Zhang, Junliang
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2266
a	7.2349 ± 0.0008 Å
b	18.662 ± 0.002 Å
c	10.0294 ± 0.0011 Å
α	90°
β	104.708 ± 0.003°
γ	90°
Cell volume	1309.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
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.	1511974.cif
85855	2013-05-07	cif/ Adding structures of 1511974 via cif-deposit CGI script.	1511974.cif