Crystallography Open Database

Information card for entry 2202065

2202064 << 2202065 >> 2202066

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Structure parameters

Chemical name	Diethyl 4-(4-bromophenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxylate
Formula	C20 H18 Br N O4 S
Calculated formula	C20 H18 Br N O4 S
SMILES	Brc1ccc(c2c3cc(sc3nc(c2C(=O)OCC)C)C(=O)OCC)cc1
Title of publication	4-(4-Bromophenyl)-2,5-diethoxycarbonyl-6-methylthieno[2,3-<i>b</i>]pyridine
Authors of publication	Héctor Novoa de Armas; Oswald M. Peeters; Norbert M. Blaton; Camiel J. De Ranter; Margarita Suárez Navarro; Esperanza Salfrán Solano; Yamila Verdecia Reyes; Estael Ochoa Rodríguez
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	3
Pages of publication	o384 - o386
a	7.8114 ± 0.0006 Å
b	11.2988 ± 0.0006 Å
c	45.353 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4002.8 ± 0.4 Å³
Cell temperature	293 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for all reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections	1.045
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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