Crystallography Open Database

Information card for entry 2018849

2018848 << 2018849 >> 2018850

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Structure parameters

Chemical name	(<i>2RS</i>,4<i>SR</i>)-2-(5-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-epoxynaphtho[1,2-<i>b</i>]azepine
Formula	C18 H14 Br N O S
Calculated formula	C18 H14 Br N O S
SMILES	N12[C@H](C[C@H](Cc3ccc4ccccc4c13)O2)c1sc(cc1)Br.N12[C@@H](C[C@@H](Cc3ccc4ccccc4c13)O2)c1sc(cc1)Br
Title of publication	Three closely related thienyl-substituted 1,4-epoxynaphtho[1,2-<i>b</i>]azepines: hydrogen-bonded assembly in one, two and three dimensions
Authors of publication	Yépes, Andrés F.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	307 - 312
a	15.316 ± 0.002 Å
b	9.923 ± 0.0018 Å
c	20.225 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3073.8 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
208744 (current)	2018-07-01	cif/2/01/88/ Removing duplicate lines from the aniso value loop in entry 2018849.	2018849.cif 2018849.hkl
180857	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 2/01/88.	2018849.cif 2018849.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.	2018849.cif 2018849.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2018849.cif 2018849.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2018849.cif 2018849.hkl
78886	2013-04-02	cif/ Adding structures of 2018847, 2018848, 2018849 via cif-deposit CGI script.	2018849.cif