<i>N</i>-[2-(7-Methoxy-1-naphthyl)ethyl]acetamide, a potent melatonin analog
Tinant, Bernard; Declercq, Jean-Paul; Poupaert, Jacques H.; Yous, Said; Lesieur, Daniel; Acta Crystallographica Section C 50 (1994) 907–910; doi:10.1107/S0108270193012922

data_2009809
_publ_section_title
;
 <i>N</i>-[2-(7-Methoxy-1-naphthyl)ethyl]acetamide, a potent melatonin
 analog
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              907
_journal_page_last               910
_journal_paper_doi               10.1107/S0108270193012922
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C15 H17 N O2'
_chemical_formula_sum            'C15 H17 N O2'
_chemical_formula_weight         243.30
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.501(4)
_cell_length_b                   9.5280(10)
_cell_length_c                   17.906(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      12
_cell_volume                     5374.3(11)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Huber four-circle diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku RU200 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4913
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.890
_refine_ls_goodness_of_fit_obs   1.165
_refine_ls_hydrogen_treatment    'refU common for all H'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         4913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_obs          0.0571
_refine_ls_shift/esd_max         0.046
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1446
_refine_ls_wR_factor_obs         0.1251
_reflns_number_observed          2496
_reflns_number_total             4913
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pa1082.cif
_cod_data_source_block           poup33
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0796P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009809