Methyl 4-methyl-2-oxo-3,4-dihydrodibenzo[<i>b</i>,<i>d</i>]furan-4a(2<i>H</i>)-carboxylate
Jiang, Yidong; Wang, Yifeng; IUCrData 2 (2017) x170395–; doi:10.1107/S2414314617003959

data_1545585
_publ_section_title
;
 Methyl
 4-methyl-2-oxo-3,4-dihydrodibenzo[<i>b</i>,<i>d</i>]furan-4a(2<i>H</i>)-carboxylate
;
_journal_coeditor_code           PK4014
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170395
_journal_paper_doi               10.1107/S2414314617003959
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C15 H14 O4'
_chemical_formula_moiety         'C15 H14 O4'
_chemical_formula_sum            'C15 H14 O4'
_chemical_formula_weight         258.26
_chemical_name_systematic
'Methyl 4-methyl-2-oxo-3,4-dihydrodibenzo[<i>b</i>,<i>d</i>]furan-4a(2<i>H</i>)-carboxylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.147(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5629(19)
_cell_length_b                   8.205(2)
_cell_length_c                   20.587(5)
_cell_measurement_reflns_used    2301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.070
_cell_measurement_theta_min      5.387
_cell_volume                     1277.2(5)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2013)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2013)
;
_computing_data_reduction
;
<i>SAINT</i> (Sheldrick, 2008)
;
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2013</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2013</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7307
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         1.979
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.3361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                2060
_reflns_number_total             2514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4014sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1277.3(6)
_cod_database_code               1545585
_cod_database_fobs_code          1545585
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              1636
_shelx_res_checksum              66697
_shelxl_version_number           .2013