9-(4-Methyl-1-piperazinyl)-9,10-dihydro-9,10-ethanoanthracene Hydrochloride Dihydrate (Trazitilin)
Brouant, P.; Giorgi, M.; Acta Crystallographica Section C 51 (1995) 434–436; doi:10.1107/S0108270194007274

data_2003291
_publ_section_title
;
 9-(4-Methyl-1-piperazinyl)-9,10-dihydro-9,10-ethanoanthracene
 Hydrochloride Dihydrate (Trazitilin)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              434
_journal_page_last               436
_journal_paper_doi               10.1107/S0108270194007274
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
' evaporation of a saturated 50/50% H~2~O/ethanol solution'
_chemical_formula_moiety         'C21 H24 N2,Cl,2(H2 O1)'
_chemical_formula_sum            'C21 H28 Cl N2 O2'
_chemical_formula_weight         375.9
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                99.35(2)
_cell_angle_beta                 114.48(3)
_cell_angle_gamma                80.64(2)
_cell_formula_units_Z            2
_cell_length_a                   7.84(1)
_cell_length_b                   18.40(2)
_cell_length_c                   7.65(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     985(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3187
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        -2.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_meas      1.22
_exptl_crystal_description       'Crystal description ?'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.44(2)
_refine_diff_density_min         XX
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.854
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2064
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          3078
_reflns_number_total             3078
_reflns_observed_criterion       'All reflections used'
_cod_data_source_file            pa1108.cif
_cod_data_source_block           pa1108a
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-08
;
_cod_original_cell_volume        987.2(6)
_cod_original_formula_sum        'C21 H28 Cl1 N2 O2'
_cod_database_code               2003291