Crystallography Open Database

Information card for entry 4027302

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Coordinates	4027302.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	imidazole derivative
Formula	C19 H16 N2 O
Calculated formula	C19 H16 N2 O
SMILES	c1(ccccc1)C(c1nc(cn1CC#C)c1ccccc1)O
Title of publication	Copper(I)-Catalyzed Cascade Sulfonimidate to Sulfonamide Rearrangement: Synthesis of Imidazo[1,2-a][1,4]diazepin-7(6H)-one
Authors of publication	Muthupandi Nagaraj; Muthusamy Boominathan; Devanathan Perumal; Shanmugam Muthusubramanian; Nattamai Bhuvanesh
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6319 - 6326
a	10.3272 ± 0.0012 Å
b	14.0891 ± 0.0017 Å
c	11.5515 ± 0.0015 Å
α	90°
β	115.18 ± 0.007°
γ	90°
Cell volume	1521 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1587
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027302.cif
81378	2013-04-15	cif/ Adding structures of 4027302 via cif-deposit CGI script.	4027302.cif