Crystallography Open Database

Information card for entry 7113512

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Coordinates	7113512.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-Methyl-N-(3,7,7-trimethyl-2,5-dioxo-4-phenyl-3,4,5,6,7,8-hexahydro-2H -chromen-3-yl)-benzamide
Formula	C26 H27 N O4
Calculated formula	C26 H27 N O4
Title of publication	Regio and diastereoselective lactonisation of enolisable 1,3-dicarbonyls by reaction with mesoionic 1,3-oxazolium-5-olates
Authors of publication	Grassi, Giovanni; Risitano, Francesco; Foti, Francesco; Cordaro, Massimiliano; Bruno, Giuseppe; Nicolò, Francesco
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	15
Pages of publication	1868 - 1869
a	10.3788 ± 0.0009 Å
b	6.4952 ± 0.0007 Å
c	16.451 ± 0.002 Å
α	90°
β	92.587 ± 0.008°
γ	90°
Cell volume	1107.9 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103820
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210661 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7103820, 7113512. Marking entry 7113512 as a duplicate of entry 7103820.	7113512.cif
180249	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35.	7113512.cif
115101	2014-06-02	cif/ Adding structures of 7113512 via cif-deposit CGI script.	7113512.cif