Structure of dimethyl 2-[<i>o</i>-(3,5-dimethyl-1-pyrazolyl)anilino]-3-methoxymaleate
Sardone, N.; Oberti, R.; Acta Crystallographica Section C 49 (1993) 1976–1978; doi:10.1107/S0108270193005451

data_2001237
_publ_section_title
;
 Structure of dimethyl
 2-[<i>o</i>-(3,5-dimethyl-1-pyrazolyl)anilino]-3-methoxymaleate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1976
_journal_page_last               1978
_journal_paper_doi               10.1107/S0108270193005451
_journal_volume                  49
_journal_year                    1993
_chemical_formula_analytical     'C18 H21 N3 O5'
_chemical_formula_sum            'C18 H21 N3 O5'
_chemical_formula_weight         359.38
_chemical_melting_point          375.1(10)
_chemical_name_systematic
;
dimethyl 2-[o-(3,5-dimethylpyrazolyl)anilino]-3-methoxymaleate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5750(10)
_cell_length_b                   8.4890(10)
_cell_length_c                   17.867(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     1905.1(3)
_computing_cell_refinement       'Philips LAT routine'
_computing_data_collection       'locally modifed Philips PW1100 software'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976); SCHAKAL (Keller, 1988)'
_computing_publication_material  'PARSTCIF (Nardelli, 1992)'
_computing_structure_refinement
'locally modifed ORFLS (Busing, Martin & Levy, 1962)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         ' fine focus X-ray tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1784
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.2530
_exptl_crystal_description       prism
_exptl_crystal_F_000             760.0
_exptl_crystal_size_max          .06
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         .317
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       227E1(8)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   .9575
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         1421
_refine_ls_R_factor_all          .061
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         0.22
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_reflns_number_observed          1421
_reflns_number_total             1784
_reflns_observed_criterion       ' I > 3\sI '
_cod_data_source_file            ab1086.cif
_cod_data_source_block           CSCCSA
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

'_chemical_melting_point' value '101-3 (\%C)' was changed to
'375.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Adriana Da\<skevi\<c
;
_cod_original_sg_symbol_H-M      P2~1~/c
_cod_database_code               2001237