2-(2-Bromo-4,5-dimethoxyphenyl)-2-(dimethylamino)acetonitrile
SanMartín, Raúl; Olivera, Roberto; Domínguez, Esther; Pizarro, José Luis; Arriortua, María Isabel; Acta Crystallographica Section C 53 (1997) 1141–1143; doi:10.1107/S0108270197004605

data_2006350
_publ_contact_author
;
   Dr. Jos\'e Luis Pizarro
   Dpto. de Mineralog\'ia y Petrolog\'ia
   Universidad del Pa\'is Vasco
   Apartado 644
   48080 Bilbao
   Spain
;
_publ_section_title
;
 2-(2-Bromo-4,5-dimethoxyphenyl)-2-(dimethylamino)acetonitrile
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1141
_journal_page_last               1143
_journal_paper_doi               10.1107/S0108270197004605
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'C12 H15 Br N2 O2'
_chemical_formula_sum            'C12 H15 Br N2 O2'
_chemical_formula_weight         299.17
_chemical_name_systematic
;
2-(2-Bromo-4,5-dimethoxyphenyl)-2-(N,N-dimethylamino)acetonitrile
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0250(10)
_cell_length_b                   19.844(3)
_cell_length_c                   8.3700(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     1321.7(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Xtal3.2 (Hall, Flack and Stewart, 1992)'
_computing_molecular_graphics
'PLATON94 (Spek, 1994a); PLUTON94 (Spek, 1994b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement
'refined from \DF^2^ (XABS2; Parkin, Moezzi & Hope, 1995)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3854
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.103
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type
'refined from \DF^2^ (XABS2; Parkin, Moezzi & Hope, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.852
_refine_ls_goodness_of_fit_obs   0.622
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_restrained_S_obs      0.622
_refine_ls_R_factor_all          0.2572
_refine_ls_R_factor_obs          .0290
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0547P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1162
_refine_ls_wR_factor_obs         .0414
_reflns_number_observed          1456
_reflns_number_total             3854
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1437.cif
_cod_data_source_block           aminocor
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0547P)^2^] 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^)+(0.0547P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006350