3-Methoxycarbonyl-1-methyl-4-trifluoromethylpyrazole
Beagley, Brian; Brown, Celeste; Pritchard, Robin G.; Tajammal, Sabiha; Tipping, Anthony E.; Acta Crystallographica Section C 50 (1994) 115–116; doi:10.1107/S0108270193007449

data_2009384
_publ_contact_author
;
        Dr Brian Beagley
        Department of Chemistry
        University of Manchester Institute of Science and Technology
        PO Box 88
        Manchester M60 1QD
        England
;
_publ_section_title
;
 3-Methoxycarbonyl-1-methyl-4-trifluoromethylpyrazole
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              115
_journal_page_last               116
_journal_paper_doi               10.1107/S0108270193007449
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C7 H7 F3 N2 O2'
_chemical_formula_sum            'C7 H7 F3 N2 O2'
_chemical_formula_weight         208.14
_chemical_melting_point          362
_chemical_name_systematic
' 3-Carbomethoxy-1-methyl-4-trifluoromethylpyrazole'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_type_scat_source           'International Tables Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 92.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    296
_cell_measurement_theta_max      11.3
_cell_measurement_theta_min      6.35
_cell_volume                     896.3(4)
_computing_cell_refinement       'CAD-4 Software'
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_computing_data_reduction        'SHELX76 (Sheldrick, 1976)'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'CIF (Hall, Allen & Brown, 1991)'
_computing_structure_refinement  'TEXSAN (Molecular Structure Corporation,1985)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
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_exptl_absorpt_coefficient_mu    0.146
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_diff_density_max         .33
_refine_diff_density_min         -.30
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_refine_ls_hydrogen_treatment    noref
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