Crystallography Open Database

Information card for entry 2019450

2019449 << 2019450 >> 2019451

Preview

Coordinates	2019450.cif
Structure factors	2019450.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	(2<i>R</i>,4<i>S</i>)-Methyl 4-hydroxy-2,3,4,5-tetrahydro-1<i>H</i>-benz[<i>b</i>]azepine-2-carboxylate
Formula	C12 H15 N O3
Calculated formula	C12 H15 N O3
SMILES	COC(=O)[C@H]1C[C@@H](O)Cc2c(N1)cccc2
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	6.2528 ± 0.0013 Å
b	10.758 ± 0.003 Å
c	15.927 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1071.4 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1719
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	1.192
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.	2019450.cif 2019450.hkl
181864	2016-04-06	hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94.	2019450.cif 2019450.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.	2019450.cif 2019450.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.	2019450.cif 2019450.hkl
126172	2014-11-03	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019450.cif 2019450.hkl
124532	2014-10-03	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019450.cif 2019450.hkl
123160	2014-09-06	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019450.cif 2019450.hkl
121386	2014-08-06	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019450.cif 2019450.hkl
119339	2014-07-05	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019450.cif 2019450.hkl
115933	2014-06-06	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019450.cif 2019450.hkl
112838	2014-05-05	cif/ Updating files of 2019449, 2019450, 2019451, 2019452 Original log message: Adding full bibliography for 2019449--2019452.cif.	2019450.cif 2019450.hkl
108745	2014-04-03	cif/ hkl/ Adding structures of 2019449, 2019450, 2019451, 2019452 via cif-deposit CGI script.	2019450.cif 2019450.hkl