5-Amino-4-bromo-2,3-dihydro-1<i>H</i>-inden-1-one
Çelik, Ísmail; Akkurt, Mehmet; Yılmaz, Makbule; Tutar, Ahmet; Erenler, Ramazan; García-Granda, Santiago; Acta Crystallographica Section E 68 (2012) o833–; doi:10.1107/S1600536812007489

data_2233799
_publ_section_title
;
 5-Amino-4-bromo-2,3-dihydro-1<i>H</i>-inden-1-one
;
_journal_coeditor_code           FJ2519
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o833
_journal_paper_doi               10.1107/S1600536812007489
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H8 Br N O'
_chemical_formula_moiety         'C9 H8 Br N O'
_chemical_formula_sum            'C9 H8 Br N O'
_chemical_formula_weight         226.06
_chemical_name_systematic
;
5-Amino-4-bromo-2,3-dihydro-1<i>H</i>-inden-1-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
_cell_angle_alpha                90
_cell_angle_beta                 113.128(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6362(4)
_cell_length_b                   8.3655(2)
_cell_length_c                   17.4913(5)
_cell_measurement_reflns_used    2518
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      70.2165
_cell_measurement_theta_min      5.4958
_cell_volume                     1700.37(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material
'WinGX (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3085
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        70.35
_diffrn_reflns_theta_max         70.35
_diffrn_reflns_theta_min         5.50
_exptl_absorpt_coefficient_mu    6.159
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.7743
_exptl_crystal_size_mid          0.5954
_exptl_crystal_size_min          0.0787
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.887
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+1.0273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                1544
_reflns_number_total             1594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2519.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233799
_cod_database_fobs_code          2233799