Synthesis and structure of push–pull merocyanines based on barbituric and thiobarbituric acid
Bogdanov, Georgii; Tillotson, John P.; Bustos, Jenna; Timofeeva, Tatiana V.; Acta Crystallographica Section E 75 (2019) 1306–1310; doi:10.1107/S2056989019011071

data_2243053
_publ_section_title
;
 Synthesis and structure of push--pull merocyanines based on barbituric
 and thiobarbituric acid
;
_journal_coeditor_code           YK2125
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1306
_journal_page_last               1310
_journal_paper_doi               10.1107/S2056989019011071
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C25 H29 N3 O3'
_chemical_formula_moiety         'C25 H29 N3 O3'
_chemical_formula_sum            'C25 H29 N3 O3'
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_chemical_name_systematic
1,3-Diethyl-5-{(2<i>E</i>,4<i>E</i>)-6-[(<i>E</i>)-1,3,3-trimethylindolin-2-ylidene]hexa-2,4-dien-1-ylidene}pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
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_cell_length_b                   22.9546(19)
_cell_length_c                   8.1934(7)
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_cell_measurement_theta_max      28.16
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;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       33
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_diffrn_reflns_theta_min         1.735
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'metallic light blue'
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.7306P] where P=(Fo^2^+2Fc^2^)/3'
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_shelx_hkl_checksum              63176
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