9-(Bromoacetyl)anthracene
Kubo, Kanji; Watanabe, Kenichiro; Sakurai, Tadamitsu; Acta Crystallographica Section E 63 (2007) o1300–o1301; doi:10.1107/S1600536807006770

data_2212729
_publ_section_title
;
 9-(Bromoacetyl)anthracene
;
_journal_coeditor_code           WN2115
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1300
_journal_page_last               o1301
_journal_paper_doi               10.1107/S1600536807006770
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H11 Br O'
_chemical_formula_moiety         'C16 H11 Br O'
_chemical_formula_sum            'C16 H11 Br O'
_chemical_formula_weight         299.17
_chemical_name_systematic
;
9-(Bromoacetyl)anthracene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 100.583(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.188(2)
_cell_length_b                   8.218(2)
_cell_length_c                   16.628(4)
_cell_measurement_reflns_used    11265
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.9
_cell_volume                     1234.2(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC & Rigaku Corporation, 2006)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and MERCURY (Version 1.3; Bruno <i>et
al.</i>,  2002)
;
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11429
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    4.395
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600.00
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2195
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.9847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                2015
_reflns_number_total             2195
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2115.cif
_cod_data_source_block           I
_cod_original_cell_volume        1234.1(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212729
_cod_database_fobs_code          2212729