Crystallography Open Database

Information card for entry 1502614

Preview

Coordinates	1502614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 N2 O2
Calculated formula	C19 H22 N2 O2
SMILES	c1(=O)c(c(c2ccccc2n1CC)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	16.127 ± 0.002 Å
b	9.1351 ± 0.0014 Å
c	12.0699 ± 0.0017 Å
α	90°
β	102.693 ± 0.002°
γ	90°
Cell volume	1734.7 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.1124
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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.	1502614.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502614.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502614.cif
35899	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502614 via cif-deposit CGI script.	1502614.cif