Crystallography Open Database

Information card for entry 2232051

2232050 << 2232051 >> 2232052

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Structure parameters

Chemical name	(<i>E</i>)-1-(1-Benzyl-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
Formula	C19 H16 F N3 O
Calculated formula	C19 H16 F N3 O
SMILES	Fc1ccc(cc1)/C=C/C(=O)c1nnn(c1C)Cc1ccccc1
Title of publication	(<i>E</i>)-1-(1-Benzyl-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
Authors of publication	Fun, Hoong-Kun; Hemamalini, Madhukar; Shanmugavelan, Poovan; Ponnuswamy, Alagusundaram; Jagatheesan, Rathinavel
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	10
Pages of publication	o2776
a	12.458 ± 0.001 Å
b	13.7528 ± 0.0011 Å
c	19.3128 ± 0.0015 Å
α	90°
β	100.183 ± 0.002°
γ	90°
Cell volume	3256.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1152
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
201979 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2232051.cif 2232051.hkl
181242	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/20.	2232051.cif 2232051.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2232051.cif 2232051.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232051.cif 2232051.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2232051.cif 2232051.hkl
29951	2011-11-08	hkl/ Adding the most recent Fobs data from the IUCr journals.	2232051.cif 2232051.hkl
29340	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 2232051 via cif-deposit CGI script.	2232051.cif