Crystallography Open Database

Information card for entry 1508657

Preview

Coordinates	1508657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 N3 O2
Calculated formula	C16 H21 N3 O2
SMILES	N1=C(N(C(=O)C\1=C\c1cccc(N(C)C)c1)C)CC(C)O
Title of publication	Site-selective hydrogen-bonding-induced fluorescence quenching of highly solvatofluorochromic GFP-like chromophores.
Authors of publication	Huang, Guan-Jhih; Ho, Jinn-Hsuan; Prabhakar, Ch; Liu, Yi-Hung; Peng, Shie-Ming; Yang, Jye-Shane
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	19
Pages of publication	5034 - 5037
a	7.4623 ± 0.0008 Å
b	7.9403 ± 0.0009 Å
c	14.3735 ± 0.0015 Å
α	100.622 ± 0.009°
β	92.419 ± 0.009°
γ	112.362 ± 0.01°
Cell volume	768.19 ± 0.16 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1344
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2256
Weighted residual factors for all reflections included in the refinement	0.2525
Goodness-of-fit parameter for all reflections included in the refinement	1.433
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1508657.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508657.cif
72141	2013-01-21	cif/ Adding structures of 1508655, 1508656, 1508657 via cif-deposit CGI script.	1508657.cif