Crystallography Open Database

Information card for entry 1502613

Preview

Coordinates	1502613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N2 O2
Calculated formula	C18 H20 N2 O2
SMILES	c1(=O)c(c(c2ccccc2n1C)C)C(=O)N(CC=C)CC=C
Title of publication	Asymmetric intramolecular cyclobutane formation via photochemical reaction of N,N-diallyl-2-quinolone-3-carboxamide using a chiral crystalline environment.
Authors of publication	Yagishita, Fumitoshi; Sakamoto, Masami; Mino, Takashi; Fujita, Tsutomu
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	23
Pages of publication	6168 - 6171
a	7.8221 ± 0.0005 Å
b	14.5983 ± 0.0008 Å
c	27.4837 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3138.3 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1502613.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502613.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502613.cif
35898	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502613 via cif-deposit CGI script.	1502613.cif