Crystallography Open Database

Information card for entry 7116234

Preview

Coordinates	7116234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 N3 O3
Calculated formula	C25 H25 N3 O3
SMILES	N1=C(NCCc2ccccc2)[C@]2([C@H]([C@@H](C1=O)C(=O)c1ccccc1)CCC[C@@H]2O)C#N.N1=C(NCCc2ccccc2)[C@@]2([C@@H]([C@H](C1=O)C(=O)c1ccccc1)CCC[C@H]2O)C#N
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	18.9871 ± 0.0017 Å
b	18.0668 ± 0.0016 Å
c	12.546 ± 0.0011 Å
α	90°
β	94.438 ± 0.001°
γ	90°
Cell volume	4290.8 ± 0.7 Å³
Cell temperature	298 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1807
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	0.884
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.	7116234.cif
130942	2015-02-04	cif/ Updating files of 7116233, 7116234 Original log message: Adding full bibliography for 7116233--7116234.cif.	7116234.cif
129313	2015-01-03	cif/ Adding structures of 7116233, 7116234 via cif-deposit CGI script.	7116234.cif