2-[(3-Furoyl)aminomethyl]-1,7-dimethyl-5-phenyl-2,3-dihydro-1<i>H</i>-1,4-benzodiazepin-4-ium Chloride
Blaton, N. M.; Peeters, O. M.; Meurisse, R. L.; De Ranter, C. J.; Acta Crystallographica Section C 52 (1996) 691–692; doi:10.1107/S0108270195012893

data_2004649
_publ_section_title
;2-[(3-Furoyl)aminomethyl]-1,7-dimethyl-5-phenyl-2,3-dihydro-1<i>H</i>-1,4-benzodiazepin-4-ium
 Chloride
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              691
_journal_page_last               692
_journal_paper_doi               10.1107/S0108270195012893
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C23 H24 N3 O2 1+, Cl1 1-'
_chemical_formula_sum            'C23 H24 Cl N3 O2'
_chemical_formula_weight         409.90
_chemical_name_systematic
;
1,8-Dimethyl-2-[(3-furoyl)aminomethyl]-5-phenyl-
2,3-dihydro-1H-1,4-benzodiazepin-4-ium Chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1780(10)
_cell_length_b                   13.787(2)
_cell_length_c                   24.819(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.10
_cell_measurement_theta_min      7.5
_cell_volume                     2114.0(7)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'ORTEX2.1 (McArdle, 1994)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe STADI4 four-circle diffractometer  '
_diffrn_measurement_method       '\w scan                                 '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0181
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            4938
_diffrn_reflns_theta_max         27.63
_diffrn_standards_decay_%        <2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .200
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .937
_exptl_absorpt_correction_type
'empirical via \y scans (EMPIR; Stoe & Cie, 1992c)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .40
_refine_diff_density_max         .22
_refine_diff_density_min         -.16
_refine_ls_abs_structure_Flack   .51(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3936
_refine_ls_R_factor_all          .0824
_refine_ls_R_factor_obs          .0407
_refine_ls_shift/esd_max         .037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.05380P)^2^ + 0.31120P]  where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1109
_refine_ls_wR_factor_obs         .1109
_reflns_number_observed          2946
_reflns_number_total             3936
_reflns_observed_criterion       '> 2.0 sigma(F^2^)'
_cod_data_source_file            na1198.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 1/[\s^2^(Fo^2^)+(0.05380P)^2^ + 0.31120P] 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^)+(0.05380P)^2^ + 0.31120P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2114.1(7)
_cod_original_formula_sum        'C23 H24 Cl1 N3 O2'
_cod_database_code               2004649