Crystal structure of 4-1-(2-methoxynaphthalen-1-yl)-methylidene]amino-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one methanol solvate, C23H21N3O2 · CH3OH
Xiao-Yang Qiu; Xiu-Yun Ding; Mei-Rong Dong; Juan-Juan Liu; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 407–; doi:

data_8102325
_publ_section_title
;
 Crystal structure of
 4-1-(2-methoxynaphthalen-1-yl)-methylidene]amino-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one
 methanol solvate, C23H21N3O2 &#x00B7; CH3OH
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              407
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C24 H25 N3 O3'
_chemical_formula_weight         403.47
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.394(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.958(5)
_cell_length_b                   8.185(4)
_cell_length_c                   24.354(11)
_cell_measurement_reflns_used    1762
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.4
_cell_volume                     2180.5(18)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 [9]'
_computing_structure_solution    'SHELXS-97 [8]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       '\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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8832
_diffrn_reflns_theta_full        23.07
_diffrn_reflns_theta_max         23.07
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.104
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0537P)^2^+0.3096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                2073
_reflns_number_total             3022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2359.cff
_cod_data_source_block           qiu
_cod_original_cell_volume        2180.3(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               8102325