<i>N</i>-(4-Chlorophenyl)-2-(8-quinolyloxy)acetamide monohydrate
Wang, Yuan; Li, Yan-Wei; Li, Xiao-Xia; Acta Crystallographica Section E 66 (2010) o1977–; doi:10.1107/S1600536810026206

data_2226989
_publ_section_title
;
 <i>N</i>-(4-Chlorophenyl)-2-(8-quinolyloxy)acetamide monohydrate
;
_journal_coeditor_code           LH5076
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1977
_journal_paper_doi               10.1107/S1600536810026206
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H13 Cl N2 O2, H2 O'
_chemical_formula_moiety         'C17 H13 Cl N2 O2, H2 O'
_chemical_formula_sum            'C17 H15 Cl N2 O3'
_chemical_formula_weight         330.76
_chemical_name_systematic
;
<i>N</i>-(4-Chlorophenyl)-2-(8-quinolyloxy)acetamide monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   19.4984(19)
_cell_length_b                   5.2601(6)
_cell_length_c                   29.851(3)
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      2.50
_cell_volume                     3061.6(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            15222
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     4
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_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0548P)^2^+0.0231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                1800
_reflns_number_total             3622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5076.cif
_cod_data_source_block           I
_cod_original_cell_volume        3061.7(5)
_cod_database_code               2226989
_cod_database_fobs_code          2226989