Crystallography Open Database

Information card for entry 4029312

Preview

Coordinates	4029312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 O2
Calculated formula	C18 H16 O2
SMILES	O1CC(c2ccccc2)C=C(C1)C(=O)c1ccccc1
Title of publication	Lewis Acid Mediated Intramolecular C-C Bond Formation of Alkyne-Epoxide Leading to Six-Membered Nitrogen and Oxygen Heterocycles.
Authors of publication	Ghosh, Priya; Saha, Pipas; Bondalapati, Somasekhar; Indukuri, Kiran; Saikia, Anil K.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	9
Pages of publication	4119 - 4124
a	12.3796 ± 0.0015 Å
b	10.5493 ± 0.0015 Å
c	11.3168 ± 0.0013 Å
α	90°
β	106.991 ± 0.008°
γ	90°
Cell volume	1413.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0752
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
178472 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/93.	4029312.cif
112762	2014-05-04	cif/ Updating files of 4029312 Original log message: Adding full bibliography for 4029312.cif.	4029312.cif
110411	2014-04-19	cif/ Adding structures of 4029312 via cif-deposit CGI script.	4029312.cif