The chalcone derivative (<i>E</i>)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one monohydrate
Payton-Stewart, Florastina; Ravi Kiran Pingali, Subramanya; Donahue, James P.; Acta Crystallographica Section E 69 (2013) o558–o559; doi:10.1107/S160053681300696X

data_2237681
_publ_section_title
;
 The chalcone derivative
 (<i>E</i>)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
 monohydrate
;
_journal_coeditor_code           PK2468
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o558
_journal_page_last               o559
_journal_paper_doi               10.1107/S160053681300696X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H13 F1 O3, H2 O'
_chemical_formula_moiety         'C16 H13 F1 O3, H2 O'
_chemical_formula_sum            'C16 H15 F O4'
_chemical_formula_weight         290.29
_chemical_name_systematic
;
(<i>E</i>)-1-(4-Fluorophenyl)--3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
monohydrate
;
_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'
_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                 95.722(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.787(2)
_cell_length_b                   10.993(3)
_cell_length_c                   12.781(3)
_cell_measurement_reflns_used    7532
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.45
_cell_measurement_theta_min      28.25
_cell_volume                     1368.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11909
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9778
_exptl_absorpt_correction_T_min  0.8450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2009)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0607P)^2^+0.5324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                2855
_reflns_number_total             3203
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2468.cif
_cod_data_source_block           I
_cod_original_cell_volume        1368.2(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H15 F1 O4'
_cod_database_code               2237681
_cod_database_fobs_code          2237681