Tautomerism in 3{5}-(dimethoxyphenyl)pyrazoles
Halcrow, M. A.; Powell, H. R.; Duer, M. J.; Acta Crystallographica Section B 52 (1996) 746–752; doi:10.1107/S0108768196005204

data_2101550
_publ_section_title
;
 Tautomerism in 3{5}-(dimethoxyphenyl)pyrazoles
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              746
_journal_page_last               752
_journal_paper_doi               10.1107/S0108768196005204
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C11 H12 N2 O2'
_chemical_formula_weight         204.23
_chemical_name_systematic
;
3{5}-(2',5'-dimethoxyphenyl)pyrazole (III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.01(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.376(2)
_cell_length_b                   6.4421(8)
_cell_length_c                   14.419(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.0
_cell_measurement_theta_min      59.2
_cell_volume                     1056.7(3)
_computing_molecular_graphics    XP
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_limit_l_min       -16
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_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            Colourless
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_exptl_crystal_description       Block
_exptl_crystal_F_000             432
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_exptl_crystal_size_min          0.18
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_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
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_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1608P)^2^+0.0311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm0005.cif
_cod_data_source_block           mh105
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1608P)^2^+0.0311P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1608P)^2^+0.0311P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1056.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2101550