Crystallography Open Database

Information card for entry 2238692

Preview

Coordinates	2238692.cif
Original IUCr paper	HTML

Structure parameters

Common name	Methyl 8-bromo-3-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1-methyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
Formula	C30 H29 Br N2 O5
Calculated formula	C30 H29 Br N2 O5
SMILES	COc1ccc(cc1)N1C(=O)[C@@H]([C@H]1[C@@H]1CN([C@@H]2[C@]1(COc1c2cc(cc1)Br)C(=O)OC)C)c1ccccc1
Title of publication	Methyl 8-bromo-3-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1-methyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
Authors of publication	Sharmila, P.; Jagadeesan, G.; Raju, Rajesh; Raghavachary, Raghunathan; Aravindhan, S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1570
a	10.904 ± 0.005 Å
b	10.765 ± 0.005 Å
c	11.405 ± 0.005 Å
α	90°
β	91.681 ± 0.005°
γ	90°
Cell volume	1338.2 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238692.cif
89652	2013-11-06	cif/ Adding structures of 2238692 via cif-deposit CGI script.	2238692.cif