2-(3-Chloro-4-hydroxyphenyl)-<i>N</i>-(3,4-dimethoxyphenethyl)acetamide
Davis, Rohan A.; Healy, Peter C.; Acta Crystallographica Section E 64 (2008) o1057–; doi:10.1107/S1600536808013299

data_2218554
_publ_section_title
;
 2-(3-Chloro-4-hydroxyphenyl)-<i>N</i>-(3,4-dimethoxyphenethyl)acetamide
;
_journal_coeditor_code           TK2268
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1057
_journal_paper_doi               10.1107/S1600536808013299
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H20 Cl N O4'
_chemical_formula_moiety         'C18 H20 Cl N O4'
_chemical_formula_sum            'C18 H20 Cl N O4'
_chemical_formula_weight         349.80
_chemical_name_systematic
;
2-(3-Chloro-4-hydroxyphenyl)-<i>N</i>-(3,4-dimethoxyphenethyl)acetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.18(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.329(3)
_cell_length_b                   12.839(5)
_cell_length_c                   11.062(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      12.7
_cell_volume                     1749.8(9)
_computing_cell_refinement
;
MSC/AFC7 Diffractometer Control for Windows
(Molecular Structure Corporation, 1999)
;
_computing_data_collection
;
MSC/AFC7 Diffractometer Control for Windows
(Molecular Structure Corporation, 1999)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
TEXSAN for Windows (Molecular Structure Corporation, 2001) and
PLATON (Spek, 2003)
;
_computing_structure_refinement
;
TEXSAN for Windows (Molecular Structure Corporation, 2001) and
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
'TEXSAN for Windows (Molecular Structure Corporation, 2001)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.081
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3463
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.19
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.137
_refine_ls_R_factor_gt           0.056
_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^)+(0.0802P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.133
_refine_ls_wR_factor_ref         0.165
_reflns_number_gt                1596
_reflns_number_total             3078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2268.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218554
_cod_database_fobs_code          2218554