2-[(Dimethylamino)(phenyl)methyl]benzoic acid
Yvette L. Dann; Andrew R. Cowley; Harry L. Anderson; Acta Crystallographica Section E 61 (2005) o2502–o2503; doi:10.1107/S1600536805021215

data_2206476
_publ_section_title
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 2-[(Dimethylamino)(phenyl)methyl]benzoic acid
;
_journal_coeditor_code           JH6012
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2502
_journal_page_last               o2503
_journal_paper_doi               10.1107/S1600536805021215
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H17 N1 O2'
_chemical_formula_moiety         'C16 H17 N1 O2'
_chemical_formula_sum            'C16 H17 N O2'
_chemical_formula_weight         255.32
_chemical_melting_point          446
_chemical_name_common
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2-[(Dimethylamino)(phenyl)methyl]benzoic acid
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_chemical_name_systematic
;
[(2-carboxylatophenyl)(phenyl)methyl]-N,N-dimethylammonium
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 91.559(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5562(10)
_cell_length_b                   9.2464(4)
_cell_length_c                   11.9764(5)
_cell_measurement_reflns_used    3144
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2718.3(2)
_computing_cell_refinement
;
DENZO
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Please supply
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Issue 12; Betteridge <i>et al.</i>, 2003)
;
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13569
_diffrn_reflns_theta_full        27.508
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         5.523
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1413
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.009766
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
  [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]   where
A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax   Method =
Robust Weighting (Prince, 1982)   W = [weight] *
[1-(deltaF/6*sigmaF)^2^]^2^   A~i~ are:   0.491 0.269 0.192
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1188
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                1487
_reflns_number_total             3079
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jh6012.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C16 H17 N1 O2'
_cod_database_code               2206476
_cod_database_fobs_code          2206476