3-[4-(Dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione
He, Qing-Peng; Qin, Xiao-Qiang; Wang, Xiao; Shi, Qiu-Lan; Wang, Yong; Acta Crystallographica Section E 64 (2008) o1652–; doi:10.1107/S1600536808023866

data_2218969
_publ_section_title
;
 3-[4-(Dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione
;
_journal_coeditor_code           CV2435
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1652
_journal_paper_doi               10.1107/S1600536808023866
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C25 H25 N O2'
_chemical_formula_sum            'C25 H25 N O2'
_chemical_formula_weight         371.46
_chemical_name_systematic
;
3-[4-(Dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.4430(10)
_cell_angle_beta                 94.7820(10)
_cell_angle_gamma                99.862(2)
_cell_formula_units_Z            4
_cell_length_a                   9.9260(10)
_cell_length_b                   11.3749(14)
_cell_length_c                   18.853(2)
_cell_measurement_reflns_used    1876
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.933
_cell_measurement_theta_min      2.271
_cell_volume                     2089.4(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11011
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.9645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          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^)+(0.0484P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                3113
_reflns_number_total             7259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2435.cif
_cod_data_source_block           I
_cod_original_cell_volume        2089.3(4)
_cod_database_code               2218969
_cod_database_fobs_code          2218969