KR-25003, a Potent Analgesic Capsaicinoid
Park, N.-S.; Park, I. Y.; Lee, J. C.; Kim, Y. B.; Acta Crystallographica Section C 51 (1995) 927–929; doi:10.1107/S0108270194013879

data_2003419
_publ_section_title
;
 KR-25003, a Potent Analgesic Capsaicinoid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              927
_journal_page_last               929
_journal_paper_doi               10.1107/S0108270194013879
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        Synthesized
_chemical_formula_moiety         'C20 H25 N O3'
_chemical_formula_sum            'C20 H25 N O3'
_chemical_formula_weight         327.42
_chemical_name_systematic
;
N-{3-(3,4-Dimethylphenyl)propyl}-4-hydroxy-3-methoxyphenylactamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                86.34(1)
_cell_angle_beta                 73.71(1)
_cell_angle_gamma                88.25(1)
_cell_formula_units_Z            2
_cell_length_a                   7.964(1)
_cell_length_b                   8.859(1)
_cell_length_c                   13.229(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.2
_cell_measurement_theta_min      12.8
_cell_volume                     894.0(2)
_computing_cell_refinement
;
CAD-4 Software (Enraf-Nonius, 1989)
;
_computing_data_collection
;
CAD-4 Software (Enraf-Nonius, 1989)
;
_computing_data_reduction
;
CAD-4 Software (Enraf-Nonius, 1989)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN (Fair, 1990)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution
;
MULTAN84 (Main, Germain & Woolfson, 1984)
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3522
_diffrn_reflns_theta_max         70.0
_diffrn_standards_decay_%        0.41
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      1.21
_exptl_crystal_density_method
;
flotation in KI solution
;
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.253
_refine_ls_abs_structure_details 'not applied (no chiral group)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.526
_refine_ls_goodness_of_fit_obs   0.537
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3014
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.107
_refine_ls_shift/esd_mean        0.031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.049
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          3014
_reflns_number_total             3371
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1152.cif
_cod_data_source_block           KR-25003
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

  Adding _atom_site_type_symbol tag to prevent confusion between Ho and H
  atoms.

  Andrius Merkys
  2013-10-21
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_cod_database_code               2003419