4-[(<i>E</i>)-(4-Hydroxy-2-oxo-2<i>H</i>-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one monohydrate
Asad, Mohammad; Oo, Chuan-Wei; Osman, Hasnah; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o2491–o2492; doi:10.1107/S160053681003480X

data_2227513
_publ_section_title
;
 4-[(<i>E</i>)-(4-Hydroxy-2-oxo-2<i>H</i>-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
 monohydrate
;
_journal_coeditor_code           HB5618
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2491
_journal_page_last               o2492
_journal_paper_doi               10.1107/S160053681003480X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H17 N3 O4, H2 O'
_chemical_formula_moiety         'C21 H17 N3 O4, H2 O'
_chemical_formula_sum            'C21 H19 N3 O5'
_chemical_formula_weight         393.39
_chemical_name_systematic
;
4-{[(<i>E</i>)-(4-Hydroxy-2-oxo-2<i>H</i>-chromen-3-yl)methylidene]amino}-1,5-
dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.008(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.225(4)
_cell_length_b                   6.4269(7)
_cell_length_c                   17.6163(18)
_cell_measurement_reflns_used    6036
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.43
_cell_volume                     3792.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35398
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max_lt       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^)+(0.0911P)^2^+2.8654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                3412
_reflns_number_total             5044
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5618.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227513
_cod_database_fobs_code          2227513