Crystallography Open Database

Information card for entry 2018486

2018485 << 2018486 >> 2018487

Preview

Coordinates	2018486.cif
Structure factors	2018486.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(2<i>RS</i>,4<i>RS</i>)-7-chloro-2-(2-phenylethyl)-2,3,4,5-tetrahydro- 1<i>H</i>-1,4-epoxy-1-benzazepine
Formula	C18 H18 Cl N O
Calculated formula	C18 H18 Cl N O
SMILES	N12[C@@H](C[C@@H](Cc3cc(Cl)ccc13)O2)CCc1ccccc1.N12[C@H](C[C@H](Cc3cc(Cl)ccc13)O2)CCc1ccccc1
Title of publication	(2<i>RS</i>,4<i>RS</i>)-7-Fluoro-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine and (2<i>RS</i>,4<i>RS</i>)-7-chloro-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine are isomorphous but not strictly isostructural
Authors of publication	Blanco, Maria C.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	5
Pages of publication	o195 - o198
a	10.0891 ± 0.001 Å
b	10.981 ± 0.002 Å
c	13.7952 ± 0.0018 Å
α	90°
β	92.771 ± 0.011°
γ	90°
Cell volume	1526.6 ± 0.4 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	0.0873
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
180853 (current)	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 2/01/84.	2018486.cif 2018486.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.	2018486.cif 2018486.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018486.cif 2018486.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.	2018486.cif 2018486.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2018486.cif 2018486.hkl
60311	2012-06-14	cif/ Adding structures of 2018485, 2018486 via cif-deposit CGI script.	2018486.cif