The crystal structure of 4-((2-(4,5-dihydro-1,5-diphenyl-1H-pyrazol-3-yl)anthracen-10-yl) methyl)morpholine, C34H31N3O
Bo, Zhao; Lin, Cai; Jiewei, Luo; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 451–452; doi:10.1515/ncrs-2018-0463

data_8105678
_publ_section_title
;
 The crystal structure of
 4-((2-(4,5-dihydro-1,5-diphenyl-1H-pyrazol-3-yl)anthracen-10-yl)
 methyl)morpholine, C34H31N3O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              451
_journal_page_last               452
_journal_paper_doi               10.1515/ncrs-2018-0463
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C34 H31 N3 O'
_chemical_formula_weight         497.62
_chemical_name_systematic
;
4-((2-(4,5-dihydro-1,5-diphenyl-1H-pyrazol-3-yl)anthracen-10-yl)
methyl)morpholine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.803(5)
_cell_length_b                   5.8243(12)
_cell_length_c                   16.893(3)
_cell_measurement_reflns_used    6263
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.082
_cell_measurement_theta_min      1.341
_cell_volume                     2608.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2[1]'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 [2,3]'
_computing_structure_solution    'SHELXL-2014/7 [2,3]'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19073
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.081
_diffrn_reflns_theta_min         1.536
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_correction_T_min  0.9848
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       rod
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0136(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0889P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2028
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3784
_reflns_number_total             5694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0463_suppl.cif
_cod_data_source_block           R1
_cod_original_cell_volume        2608.1(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105678
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.992