Two Related Potent Antiviral Compounds: 3-Bromo-<i>N</i>-butyl-4-butylamino-1,8-naphthalenedicarboximide (1) and 4-Amino-3-bromo-<i>N</i>-butyl-1,8-naphthalenedicarboximide (2)
Baughman, R. G.; Chang, S.-C.; Utecht, R. E.; Lewis, D. E.; Acta Crystallographica Section C 51 (1995) 1189–1193; doi:10.1107/S0108270194011005

data_2003533
_publ_section_title
;
 Two Related Potent Antiviral Compounds:
 3-Bromo-<i>N</i>-butyl-4-butylamino-1,8-naphthalenedicarboximide (1)
 and 4-Amino-3-bromo-<i>N</i>-butyl-1,8-naphthalenedicarboximide (2)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1189
_journal_page_last               1193
_journal_paper_doi               10.1107/S0108270194011005
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
'synthesized per article, recrystallized from mesi'
_chemical_formula_sum            'C16 H15 Br N2 O2'
_chemical_formula_weight         347.21
_space_group_IT_number           9
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_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   24.87(1)
_cell_length_c                   13.054(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    288
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      10.1
_cell_volume                     1453.2(10)
_diffrn_measurement_device       'Siemens P3'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2859
_diffrn_reflns_theta_max         25.04
_diffrn_standards_decay_%        +-5.6
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.79
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_exptl_absorpt_correction_T_min  0.391
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.972
_refine_ls_hydrogen_treatment    'noref (calc)'
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1464
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0951
_reflns_number_observed          1464
_reflns_number_total             1465
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            cr1107.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1453.0(10)
_cod_original_sg_symbol_H-M      'C c'
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