<i>syn</i>-1,5-Dimethylbicyclo[3.2.1]oct-8-yl <i>N</i>-Phenylcarbamate
Pietz, S.; Haufe, G.; Fröhlich, R.; Grehl, M.; Acta Crystallographica Section C 52 (1996) 469–470; doi:10.1107/S0108270195011796

data_2004510
_publ_section_title
;
 <i>syn</i>-1,5-Dimethylbicyclo[3.2.1]oct-8-yl <i>N</i>-Phenylcarbamate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              469
_journal_page_last               470
_journal_paper_doi               10.1107/S0108270195011796
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C17 H23 N O2'
_chemical_formula_weight         273.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 103.440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1340(10)
_cell_length_b                   18.1540(10)
_cell_length_c                   8.5180(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      42.70
_cell_measurement_theta_min      22.87
_cell_volume                     1524.2(3)
_computing_cell_refinement
;
Enraf-Nonius Express (Version 1993)
;
_computing_data_collection
;
Enraf-Nonius Express (Version 1993)
;
_computing_data_reduction
;
own programs
;
_computing_molecular_graphics
;
SCHAKAL-92
;
_computing_publication_material
;
SHELXL-93
;
_computing_structure_refinement
;
SHELXL-93
;
_computing_structure_solution
;
SHELXS-86
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5382
_diffrn_reflns_theta_max         64.96
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.61
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       '\c = 0.0097(4)'
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1+0.001\cF~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.004
_refine_ls_hydrogen_treatment    'H-atom treatment: see text'
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2586
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~)^2^+(0.051P)^2^+0.330P] where P = (F~o~^2^+2F~c~^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.103
_refine_ls_wR_factor_obs         0.096
_reflns_number_observed          2196
_reflns_number_total             2586
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1075.cif
_cod_data_source_block           jz1075a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F~o~)^2^+(0.051P)^2^+0.330P] where P =
(F~o~^2^+2F~c~^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^(F~o~)^2^+(0.051P)^2^+0.330P] where P =
(F~o~^2^+2F~c~^2^]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1524.2(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004510