3,3-Dimethyl-2-benzofuran-1(3<i>H</i>)-one
Siddegowda, M. S.; Butcher, Ray J.; Yıldırım, Sema Ozturk; Akkurt, Mehmet; Yathirajan, H. S.; Ramesha, A. R.; Acta Crystallographica Section E 68 (2012) o113–; doi:10.1107/S1600536811052913

data_2233180
_publ_section_title
;
 3,3-Dimethyl-2-benzofuran-1(3<i>H</i>)-one
;
_journal_coeditor_code           HB6560
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o113
_journal_paper_doi               10.1107/S1600536811052913
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H10 O2'
_chemical_formula_moiety         'C10 H10 O2'
_chemical_formula_sum            'C10 H10 O2'
_chemical_formula_weight         162.18
_chemical_name_systematic
;
3,3-Dimethyl-2-benzofuran-1(3<i>H</i>)-one
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3537(9)
_cell_length_b                   7.0069(5)
_cell_length_c                   8.2605(5)
_cell_measurement_reflns_used    1444
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      35.15
_cell_measurement_theta_min      2.83
_cell_volume                     830.80(9)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material
'<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1840
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         35.24
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(XABS2; Parkin <i>et al.</i>, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0591P)^2^+0.0987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                1454
_reflns_number_total             1840
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6560.cif
_cod_data_source_block           I
_cod_database_code               2233180
_cod_database_fobs_code          2233180