Crystallography Open Database

Information card for entry 2238600

Preview

Coordinates	2238600.cif
Original IUCr paper	HTML

Structure parameters

Common name	Methyl 9-hydroxy-15-methyl-2-oxo-11-(pyren-1-yl)-10-oxa-15-azatetracyclo[7.6.0.0^1,12^.0^3,8^]pentadeca-3(8),4,6-triene-12-carboxylate
Formula	C32 H25 N O5
Calculated formula	C32 H25 N O5
SMILES	O1[C@@H](c2c3c4c5c(ccc4cc2)cccc5cc3)[C@]2(CCN([C@@]32C(=O)c2c([C@]13O)cccc2)C)C(=O)OC.O1[C@H](c2c3c4c5c(ccc4cc2)cccc5cc3)[C@@]2(CCN([C@]32C(=O)c2c([C@@]13O)cccc2)C)C(=O)OC
Title of publication	Methyl 9-hydroxy-15-methyl-2-oxo-11-(pyren-1-yl)-10-oxa-15-azatetracyclo[7.6.0.0^1,12^.0^3,8^]pentadeca-3(8),4,6-triene-12-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	o1569
a	31.6964 ± 0.0006 Å
b	11.0325 ± 0.0002 Å
c	14.1965 ± 0.0003 Å
α	90°
β	96.503 ± 0.001°
γ	90°
Cell volume	4932.44 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	2238600.cif
89534	2013-11-06	cif/ Adding structures of 2238600 via cif-deposit CGI script.	2238600.cif