Concomitant polymorphism and conformational isomerism in 4-acetylresorcinol
Jones, Peter G.; Mangalagiu, Ionel I.; Acta Crystallographica Section C 65 (2009) o300–o302; doi:10.1107/S0108270109017715

data_2017135
_publ_section_title
;
 Concomitant polymorphism and conformational isomerism in
 4-acetylresorcinol
;
_journal_coeditor_code           GD3292
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o300
_journal_page_last               o302
_journal_paper_doi               10.1107/S0108270109017715
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H8 O3'
_chemical_formula_moiety         'C8 H8 O3'
_chemical_formula_sum            'C8 H8 O3'
_chemical_formula_weight         152.14
_chemical_name_common            4-acetylresorcinol
_chemical_name_systematic
;
1-(2,4-dihydroxyphenyl)ethanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.859(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1194(3)
_cell_length_b                   13.6690(6)
_cell_length_c                   7.2695(4)
_cell_measurement_reflns_used    4165
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.5203
_cell_measurement_theta_min      2.7950
_cell_volume                     706.55(6)
_computing_cell_refinement
'CrysAlis RED (Version 1.171.32.24; Oxford Diffraction, 2008)'
_computing_data_collection
'CrysAlis CCD (Version 1.171.32.24; Oxford Diffraction, 2008)'
_computing_data_reduction
'CrysAlis RED (Version 1.171.32.24; Oxford Diffraction, (2008)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1057
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12428
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0639P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                1508
_reflns_number_total             2149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3292.cif
_cod_data_source_block           IM
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017135
_cod_database_fobs_code          2017135