3-Hydroxy-1-(2-hydroxy-3,4-dimethoxyphenyl)-2-methylpropanone
Azim, Abul; Errington, William; Parmar, Virinder S.; Acta Crystallographica Section E 57 (2001) o266–o268; doi:10.1107/S1600536801003518

data_2200133
_publ_section_title
;
 3-Hydroxy-1-(2-hydroxy-3,4-dimethoxyphenyl)-2-methylpropanone
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o266
_journal_page_last               o268
_journal_paper_doi               10.1107/S1600536801003518
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C12 H16 O5'
_chemical_formula_moiety         'C12 H16 O5'
_chemical_formula_sum            'C12 H16 O5'
_chemical_formula_weight         240.25
_chemical_melting_point          343
_chemical_name_systematic
;
3-Hydroxy-1-(2-hydroxy-3,4-dimethoxyphenyl)-2-methylpropanone
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 134.586(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.9568(12)
_cell_length_b                   10.6129(6)
_cell_length_c                   14.7853(9)
_cell_measurement_reflns_used    4598
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.35
_cell_volume                     2342.0(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1994b)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0180
_diffrn_reflns_av_sigmaI/netI    .0228
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6539
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .106
_exptl_absorpt_correction_T_max  .959
_exptl_absorpt_correction_T_min  .949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         .199
_refine_diff_density_min         -.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          .0492
_refine_ls_R_factor_gt           .0373
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.4432P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1096
_reflns_number_gt                2008
_reflns_number_total             2534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6050.cif
_cod_data_source_block           I
_cod_original_cell_volume        2342.0(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200133