Crystal Structure of 3-Bromo-7-(dimethylamino)-4-methylcoumarin
KUBO, Kanji; MATSUMOTO, Taisuke; TAKECHI, Haruko; X-ray Structure Analysis Online 32 (2016) 3–; doi:10.2116/xraystruct.32.3

data_1551613
_publ_section_title
;
 Crystal Structure of 3-Bromo-7-(dimethylamino)-4-methylcoumarin
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              3
_journal_paper_doi               10.2116/xraystruct.32.3
_journal_volume                  32
_journal_year                    2016
_chemical_formula_moiety         'C12 H12 Br N O2 '
_chemical_formula_sum            'C12 H12 Br N O2'
_chemical_formula_weight         282.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.5568(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.000(3)
_cell_length_b                   11.561(3)
_cell_length_c                   10.591(3)
_cell_measurement_reflns_used    3442
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1094.8(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11693
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.749
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2418
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0789P)^2^+0.8963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                2297
_reflns_number_total             2418
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            32_3_1.txt
_cod_data_source_block           '__1'
_cod_original_cell_volume        1094.8(5)
_cod_original_formula_sum        'C12 H12 Br N O2 '
_cod_database_code               1551613