1-[4-(Hexyloxy)phenyl]pyridin-4(1<i>H</i>)-one monohydrate
Robinson, Paul D.; Li, Chenguang; Wolf, Jeremy R.; Dyer, Daniel J.; Acta Crystallographica Section E 61 (2005) o1254–o1256; doi:10.1107/S1600536805010524

data_2205710
_publ_section_title
;
 1-[4-(Hexyloxy)phenyl]pyridin-4(1<i>H</i>)-one monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1254
_journal_page_last               o1256
_journal_paper_doi               10.1107/S1600536805010524
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C17 H21 N O2, H2 O'
_chemical_formula_moiety         'C17 H21 N O2, H2 O'
_chemical_formula_sum            'C17 H23 N O3'
_chemical_formula_weight         289.36
_chemical_melting_point          355.6
_chemical_name_systematic
;
1-(4-(Hexyloxy)phenyl)pyridin-4(1H)-one monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.09(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.815(5)
_cell_length_b                   8.022(3)
_cell_length_c                   12.251(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      10.0
_cell_volume                     1644.3(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software  (Molecular Structure Corporation,
1996)
;
_computing_data_reduction
;
PROCESS in TEXSAN  (Molecular Structure Corporation, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek 2003)
;
_computing_publication_material
;
TEXSAN, SHELXL97 and PLATON
;
_computing_structure_refinement
;
LS in TEXSAN and SHELXL97 (Sheldrick, 1997)
;
_computing_structure_solution    'SIR92 (Burla <i>et al.</i>, 1989)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3075
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.55
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2923
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.158
_refine_ls_R_factor_gt           0.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1703P)^2^+0.0959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.219
_refine_ls_wR_factor_ref         0.280
_reflns_number_gt                1400
_reflns_number_total             2923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6156.cif
_cod_data_source_block           I
_cod_database_code               2205710