(+)-<i>N</i>-{4-[(1<i>S</i>,2<i>S</i>)-2-(Dimethylamino)-1-(1<i>H</i>-imidazol-1-yl)propyl]phenyl}-2-benzothiazolamine
Oswald M. Peeters; Norbert M. Blaton; Camiel J. De Ranter; Acta Crystallographica Section E 57 (2001) o723–o724; doi:10.1107/S1600536801011230

data_2200568
_publ_section_title
(+)-<i>N</i>-{4-[(1<i>S</i>,2<i>S</i>)-2-(Dimethylamino)-1-(1<i>H</i>-imidazol-1-yl)propyl]phenyl}-2-benzothiazolamine
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o723
_journal_page_last               o724
_journal_paper_doi               10.1107/S1600536801011230
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C21 H23 N5 S1'
_chemical_formula_sum            'C21 H23 N5 S'
_chemical_formula_weight         377.51
_chemical_name_systematic
;
N-{4-[(1S,2S)-2-(Dimethylamino)-1-(1H-imidazol-1-yl)propyl]phenyl}-
2-benzothiazolamine
;
_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                   9.4442(9)
_cell_length_b                   13.7250(10)
_cell_length_c                   15.7030(10)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      5.6
_cell_volume                     2035.4(3)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Siemens P4 four-circle diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3908
_diffrn_reflns_theta_max         69.18
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.52
_exptl_absorpt_correction_T_max  .886
_exptl_absorpt_correction_T_min  .625
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XEMP (Siemens, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .08
_refine_diff_density_max         .17
_refine_diff_density_min         -.18
_refine_ls_abs_structure_details 'Flack (1983). 847 Friedel pairs.'
_refine_ls_abs_structure_Flack   .01(3)
_refine_ls_extinction_coef       .0023(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_all   1.07
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3370
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+ 0.5545P]  where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .145
_refine_ls_wR_factor_ref         .145
_reflns_number_gt                2912
_reflns_number_total             3370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6034.cif
_cod_data_source_block           I
_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 
;
_cod_original_formula_sum        'C21 H23 N5 S1'
_cod_database_code               2200568