Crystallography Open Database

Information card for entry 2019452

2019451 << 2019452 >> 2019453

Preview

Coordinates	2019452.cif
Structure factors	2019452.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	(2<i>RS</i>,5<i>SR</i>)-8-(trifluoromethoxy)-5,6-dihydro-1<i>H</i>-2,5-methanobenz[<i>e</i>][1,4]oxazocin-3(2<i>H</i>)-one
Formula	C12 H10 F3 N O3
Calculated formula	C12 H10 F3 N O3
SMILES	N1[C@H]2C(=O)O[C@@H](Cc3cc(ccc13)OC(F)(F)F)C2.N1[C@@H]2C(=O)O[C@H](Cc3cc(ccc13)OC(F)(F)F)C2
Title of publication	Four related benzazepine derivatives in a reaction pathway leading to a benzazepine carboxylic acid: hydrogen-bonded assembly in zero, one, two and three dimensions
Authors of publication	Guerrero, Sergio A.; Sanabría, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	4
Pages of publication	408 - 415
a	15.0601 ± 0.0008 Å
b	9.2204 ± 0.0005 Å
c	8.072 ± 0.004 Å
α	90°
β	91.668 ± 0.01°
γ	90°
Cell volume	1120.4 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0729
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2019452.cif 2019452.hkl
181864	2016-04-06	hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94.	2019452.cif 2019452.hkl
180862	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94.	2019452.cif 2019452.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019452.cif 2019452.hkl
126172	2014-11-03	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019452.cif 2019452.hkl
124532	2014-10-03	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019452.cif 2019452.hkl
123160	2014-09-06	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019452.cif 2019452.hkl
121386	2014-08-06	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019452.cif 2019452.hkl
119339	2014-07-05	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019452.cif 2019452.hkl
115933	2014-06-06	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019452.cif 2019452.hkl
112838	2014-05-05	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019452.cif 2019452.hkl
108745	2014-04-03	cif/ hkl/ Adding structures of 2019449, 2019450, 2019451, 2019452 via cif-deposit CGI script.	2019452.cif 2019452.hkl