Crystallography Open Database

Information card for entry 7116233

Preview

Coordinates	7116233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 N3 O4
Calculated formula	C24 H23 N3 O4
SMILES	N1C(=O)[C@H]([C@@H]2CCC[C@H](O)[C@]2(/C1=N/c1ccc(OC)cc1)C#N)C(=O)c1ccccc1
Title of publication	Highly selective synthesis of functionalized polyhydroisoquinoline derivatives via a three-component domino reaction.
Authors of publication	Feng, Xian; Wang, Jian-Jun; Xun, Zhan; Zhang, Juan-Juan; Huang, Zhi-Bin; Shi, Da-Qing
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	8
Pages of publication	1528 - 1531
a	6.8289 ± 0.0007 Å
b	13.5136 ± 0.0012 Å
c	12.1421 ± 0.0011 Å
α	90°
β	106.143 ± 0.002°
γ	90°
Cell volume	1076.33 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1146
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
180276 (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 7/11/62.	7116233.cif
130942	2015-02-04	cif/ Updating files of 7116233, 7116234 Original log message: Adding full bibliography for 7116233--7116234.cif.	7116233.cif
129313	2015-01-03	cif/ Adding structures of 7116233, 7116234 via cif-deposit CGI script.	7116233.cif