2-Bromo-2-methyl-<i>N</i>-(4-methyl-2-oxo-2<i>H</i>-chromen-7-yl)propanamide
Haridharan, N.; Ramkumar, V.; Dhamodharan, R.; Acta Crystallographica Section E 66 (2010) o2007–; doi:10.1107/S1600536810026802

data_2226887
_publ_section_title
;
 2-Bromo-2-methyl-<i>N</i>-(4-methyl-2-oxo-2<i>H</i>-chromen-7-yl)propanamide
;
_journal_coeditor_code           HB5522
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2007
_journal_paper_doi               10.1107/S1600536810026802
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H14 Br N O3'
_chemical_formula_moiety         'C14 H14 Br N O3'
_chemical_formula_sum            'C14 H14 Br N O3'
_chemical_formula_weight         324.17
_chemical_name_systematic
;
2-Bromo-2-methyl-<i>N</i>-(4-methyl-2-oxo-2<i>H</i>-chromen-7-yl)propanamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.255(5)
_cell_angle_beta                 100.630(5)
_cell_angle_gamma                93.572(5)
_cell_formula_units_Z            2
_cell_length_a                   6.7054(8)
_cell_length_b                   9.2415(11)
_cell_length_c                   11.7612(15)
_cell_measurement_reflns_used    1785
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.509
_cell_volume                     686.33(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.736
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4624
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0574
_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^)+(0.1000P)^2^+0.3500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                1716
_reflns_number_total             2511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5522.cif
_cod_data_source_block           I
_cod_database_code               2226887
_cod_database_fobs_code          2226887