4-(5-Bromo-2-hydroxyphenyl)but-3-ene-2-one
Zonouzi, Afsaneh; Izakiana, Zakieh; Rahmani, Hossein; Ng, Seik Weng; Acta Crystallographica Section E 65 (2009) o795–; doi:10.1107/S1600536809009386

data_2221294
_publ_section_title
;
 4-(5-Bromo-2-hydroxyphenyl)but-3-ene-2-one
;
_journal_coeditor_code           BT2898
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o795
_journal_paper_doi               10.1107/S1600536809009386
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H9 Br O2'
_chemical_formula_moiety         'C10 H9 Br O2'
_chemical_formula_sum            'C10 H9 Br O2'
_chemical_formula_weight         241.08
_chemical_name_systematic
;
4-(5-Bromo-2-hydroxyphenyl)but-3-ene-2-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                106.432(2)
_cell_angle_beta                 104.548(2)
_cell_angle_gamma                94.468(2)
_cell_formula_units_Z            2
_cell_length_a                   5.8619(2)
_cell_length_b                   7.7495(2)
_cell_length_c                   10.9601(3)
_cell_measurement_reflns_used    1830
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.8
_cell_volume                     456.25(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3659
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.465
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_correction_T_min  0.2682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2040
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.4716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                1797
_reflns_number_total             2040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2898.cif
_cod_data_source_block           I
_cod_database_code               2221294
_cod_database_fobs_code          2221294