Crystallography Open Database

Information card for entry 1518120

Preview

Coordinates	1518120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 N O3
Calculated formula	C27 H23 N O3
SMILES	o1c2ccccc2c2O[C@H]3N(CC[C@H]3[C@@H](c2c1=O)c1ccccc1)Cc1ccccc1.o1c2ccccc2c2O[C@@H]3N(CC[C@@H]3[C@H](c2c1=O)c1ccccc1)Cc1ccccc1
Title of publication	Microwave-Promoted, Metal- and Catalyst-Free Decarboxylative α,β-Difunctionlization of Secondary α-Amino Acids via Pseudo-Four-Component Reactions.
Authors of publication	Manjappa, Kiran B.; Jhang, Wei-Fang; Huang, Shin-Yi; Yang, Ding-Yah
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5690 - 5693
a	9.8063 ± 0.0004 Å
b	15.3229 ± 0.0005 Å
c	14.4437 ± 0.0005 Å
α	90°
β	99.159 ± 0.002°
γ	90°
Cell volume	2142.65 ± 0.13 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1425
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
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.	1518120.cif
127267	2014-11-12	cif/ Updating files of 1518118, 1518119, 1518120 Original log message: Adding full bibliography for 1518118--1518120.cif.	1518120.cif
125865	2014-10-25	cif/ Adding structures of 1518120 via cif-deposit CGI script.	1518120.cif