3-Methoxy-1,4-benzoquinone 4-Oxime
Sardone, N.; Carugo, O.; Charalambous, J.; Raghvani, D. V.; Acta Crystallographica Section C 52 (1996) 3202–3204; doi:10.1107/S0108270196009171

data_2005809
_publ_section_title
;
 3-Methoxy-1,4-benzoquinone 4-Oxime
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3202
_journal_page_last               3204
_journal_paper_doi               10.1107/S0108270196009171
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C7 H7 N O3'
_chemical_formula_weight         153.14
_chemical_name_systematic
;
5-methoxy-1,4-benzoquinone-4-oxime
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.36(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   3.846(1)
_cell_length_b                   25.673(2)
_cell_length_c                   13.992(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     1373.0(4)
_computing_cell_refinement       'CELDIM (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1988)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  MolEN
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5246
_diffrn_reflns_reduction_process
;
......
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .955
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.4817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description
;
plate
;
_exptl_crystal_F_000             640.0
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.05
_refine_ls_abs_structure_details
;
......
;
_refine_ls_extinction_coef       '5.588 x 10^-7^'
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   0.627
_refine_ls_hydrogen_treatment
'Only the acidic H atoms were refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1983
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Unit weights kept \Sw(\DF)^2^ uniform over ranges of sin \q/\l and |F~o~|'
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          1983
_reflns_number_total             2462
_reflns_observed_criterion       'I < 2\s(I)'
_cod_data_source_file            na1253.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1372.9(4)
_cod_original_sg_symbol_H-M      ' P 21/c'
_cod_database_code               2005809