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_2017136
_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           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   6.7640(3)
_cell_length_b                   13.1193(6)
_cell_length_c                   23.9936(9)
_cell_measurement_reflns_used    13155
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      71.0026
_cell_measurement_theta_min      3.3641
_cell_volume                     2129.17(16)
_computing_cell_refinement
'CrysAlis RED (Version 1.171.32.15; Oxford Diffraction, 2008)'
_computing_data_collection
'CrysAlis CCD (Version 1.171.32.15; Oxford Diffraction, 2008)'
_computing_data_reduction
'CrysAlis RED (Version 1.171.32.15; 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      103(2)
_diffrn_detector_area_resol_mean 8.3648
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Nova O'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20232
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         71.09
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2327
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.1332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                2185
_reflns_number_total             2327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3292.cif
_cod_data_source_block           IO
_cod_database_code               2017136
_cod_database_fobs_code          2017136