An orthorhombic modification of (<i>R</i>)-({-})-8-hydroxy-3-methyl-3,4-dihydro-1<i>H</i>-2-benzopyran-1-one [(<i>R</i>)-({-})-mellein]
Flörke, Ulrich; Krohn, Karsten; Zia–Ullah; Hussain, Hiayat; Acta Crystallographica Section E 62 (2006) o3539–o3541; doi:10.1107/S1600536806026195

data_2209765
_publ_section_title
;
 An orthorhombic modification of
 (<i>R</i>)-({-})-8-hydroxy-3-methyl-3,4-dihydro-1<i>H</i>-2-benzopyran-1-one
 [(<i>R</i>)-({-})-mellein]
;
_journal_coeditor_code           BT2133
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3539
_journal_page_last               o3541
_journal_paper_doi               10.1107/S1600536806026195
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H10 O3'
_chemical_formula_moiety         'C10 H10 O3'
_chemical_formula_sum            'C10 H10 O3'
_chemical_formula_weight         178.18
_chemical_name_systematic
;
(R)-(-)-8-Hydroxy-3-methyl-3,4-dihydro-lH-2-benzopyran-l-one
;
_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   difmap
_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            4
_cell_length_a                   15.193(4)
_cell_length_b                   7.280(2)
_cell_length_c                   7.538(2)
_cell_measurement_reflns_used    2015
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.68
_cell_volume                     833.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7657
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  430
_diffrn_standards_number         2028
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS  (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.174
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0580P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                1073
_reflns_number_total             1194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2133.cif
_cod_data_source_block           I
_cod_original_cell_volume        833.8(4)
_cod_database_code               2209765
_cod_database_fobs_code          2209765