5-Bromo-2,3-dihydro-1<i>H</i>-cyclopenta[<i>a</i>]naphthalen-1-one
Zhang, Liang; Sun, Di; Gao, Xiang-Zhi; Xie, Su-Yuan; Huang, Rong-Bin; Acta Crystallographica Section E 65 (2009) o2174–; doi:10.1107/S1600536809031547

data_2223233
_publ_section_title
;
 5-Bromo-2,3-dihydro-1<i>H</i>-cyclopenta[<i>a</i>]naphthalen-1-one
;
_journal_coeditor_code           XU2577
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2174
_journal_paper_doi               10.1107/S1600536809031547
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H9 Br O'
_chemical_formula_moiety         'C13 H9 Br O'
_chemical_formula_sum            'C13 H9 Br O'
_chemical_formula_weight         261.10
_chemical_name_systematic
;
5-Bromo-2,3-dihydro-1<i>H</i>-cyclopenta[<i>a</i>]naphthalen-1-one
;
_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                87.763(6)
_cell_angle_beta                 78.991(6)
_cell_angle_gamma                87.154(7)
_cell_formula_units_Z            4
_cell_length_a                   7.369(2)
_cell_length_b                   9.986(3)
_cell_length_c                   14.177(5)
_cell_measurement_reflns_used    2244
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      51.545
_cell_measurement_theta_min      4.955
_cell_volume                     1022.3(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_measurement_method       \w
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5159
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.986
_exptl_absorpt_correction_T_max  0.7959
_exptl_absorpt_correction_T_min  0.7155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0728P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                2663
_reflns_number_total             3524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2577.cif
_cod_data_source_block           I
_cod_database_code               2223233
_cod_database_fobs_code          2223233