7-(6-Bromohexyloxy)-4-methyl-2<i>H</i>-chromen-2-one
Zhang, Hui-Zhen; Li, Qing-Xia; Yin, Ben-Tao; Zhou, Cheng-He; Acta Crystallographica Section E 68 (2012) o1709–; doi:10.1107/S1600536812020442

data_2235135
_publ_section_title
;
 7-(6-Bromohexyloxy)-4-methyl-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           LH5459
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1709
_journal_paper_doi               10.1107/S1600536812020442
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H19 Br O3'
_chemical_formula_moiety         'C16 H19 Br O3'
_chemical_formula_sum            'C16 H19 Br O3'
_chemical_formula_weight         339.22
_chemical_name_systematic
;
7-(6-Bromohexyloxy)-4-methyl-2<i>H</i>-chromen-2-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 110.201(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.681(5)
_cell_length_b                   9.540(3)
_cell_length_c                   22.104(7)
_cell_measurement_reflns_used    2005
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.08
_cell_measurement_theta_min      2.55
_cell_volume                     3103.3(17)
_computing_cell_refinement       'SAINT (Sheldrick, 2008)'
_computing_data_collection       'APEX2 (Sheldrick, 2008)'
_computing_data_reduction        'SAINT (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8381
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.654
_exptl_absorpt_correction_T_max  0.6916
_exptl_absorpt_correction_T_min  0.5929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0527P)^2^+2.7774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                1921
_reflns_number_total             3051
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5459.cif
_cod_data_source_block           I
_cod_original_cell_volume        3103.3(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235135
_cod_database_fobs_code          2235135