1-(5,7-Dihydroxy-2,2-dimethylchroman-6-yl)ethanone
Akerman, Matthew P.; Mkhize, Zimbili; van Heerden, Fanie R.; Acta Crystallographica Section E 67 (2011) o3412–; doi:10.1107/S1600536811047982

data_2232847
_publ_section_title
;
 1-(5,7-Dihydroxy-2,2-dimethylchroman-6-yl)ethanone
;
_journal_coeditor_code           LH5372
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3412
_journal_paper_doi               10.1107/S1600536811047982
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H16 O4'
_chemical_formula_moiety         'C13 H16 O4'
_chemical_formula_sum            'C13 H16 O4'
_chemical_formula_weight         236.263
_chemical_name_systematic
;
1-(5,7-Dihydroxy-2,2-dimethylchroman-6-yl)ethanone
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5677(2)
_cell_length_b                   10.5677(2)
_cell_length_c                   21.4244(5)
_cell_measurement_reflns_used    2366
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.9
_cell_volume                     2392.60(8)
_computing_cell_refinement       'CrysAlis CCD  (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD  (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED  (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.4190
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 2 CCD'
_diffrn_measurement_method       '\w scans at fixed theta angles'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26011
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.106
_refine_ls_abs_structure_details 'Flack (1983), 931  Friedel pairs'
_refine_ls_abs_structure_Flack   0.7(11)
_refine_ls_extinction_coef       0.0094(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0593P)^2^+0.0612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                2046
_reflns_number_total             2366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5372.cif
_cod_data_source_block           I
_cod_original_cell_volume        2392.60(10)
_cod_database_code               2232847
_cod_database_fobs_code          2232847
loop_