Crystallography Open Database

Information card for entry 1519314

1519313 << 1519314 >> 1519315

Preview

Coordinates	1519314.cif

Structure parameters

Formula	C19 H19 N O2
Calculated formula	C19 H19 N O2
SMILES	O1C[C@H]2[C@H](C(=O)N([C@@H]2c2ccccc2)C)[C@@H]1c1ccccc1.O1C[C@@H]2[C@@H](C(=O)N([C@H]2c2ccccc2)C)[C@H]1c1ccccc1
Title of publication	5-Methyl-3,6-diphenyl-hexahydro-furo-[3,4-c]pyrrol-4-one
Authors of publication	Gelbrich, Thomas; Swain, Nigel; Hursthouse, Michael B.; Brown, Richard
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	531
a	10.3182 ± 0.0003 Å
b	21.7444 ± 0.0007 Å
c	6.7 ± 0.0002 Å
α	90°
β	96.89 ± 0.02°
γ	90°
Cell volume	1492.38 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0697
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519314.cif
135665	2015-05-07	cif/ Adding structures of 1519314 via cif-deposit CGI script.	1519314.cif