Crystal structure of (2<i>E</i>)-1-(1-benzofuran-2-yl)-3-(2-bromophenyl)prop-2-en-1-one monohydrate
Satheeshchandra, S.; Shetty, Nandakumar; Acta Crystallographica Section E 71 (2015) o840–o841; doi:10.1107/S2056989015018897

data_2241209
_publ_section_title
;
 Crystal structure of
 (2<i>E</i>)-1-(1-benzofuran-2-yl)-3-(2-bromophenyl)prop-2-en-1-one
 monohydrate
;
_journal_coeditor_code           SU5214
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o840
_journal_page_last               o841
_journal_paper_doi               10.1107/S2056989015018897
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H11 Br O2, H2 O'
_chemical_formula_moiety         'C17 H11 Br O2, H2 O'
_chemical_formula_sum            'C17 H13 Br O3'
_chemical_formula_weight         345.18
_chemical_name_systematic
;
(2<i>E</i>)-1-(1-Benzofuran-2-yl)-3-(2-bromophenyl)prop-2-en-1-one
monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8614(4)
_cell_length_b                   13.8220(15)
_cell_length_c                   21.755(2)
_cell_measurement_reflns_used    2499
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      41.576
_cell_measurement_theta_min      4.767
_cell_volume                     1461.8(2)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3636
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_T_max  0.5393
_exptl_absorpt_correction_T_min  0.3985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            golden-yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.287
_refine_ls_abs_structure_details
;
Flack (1983), 1497 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.011(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3636
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0372P)^2^+0.0197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                2134
_reflns_number_total             3636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5214sup1.cif
_cod_data_source_block           I
_cod_database_code               2241209
_cod_database_fobs_code 2241209