10-(<i>N</i>-Carboxymethylcarbamoyl)-3,7-bis(dimethylamino)phenothiazine (CCAP)–Ethanol (1/1), C~19~H~22~N~4~O~3~S.C~2~H~6~O
Fujii, I.; Hirayama, N.; Aoyama, N.; Miike, A.; Acta Crystallographica Section C 52 (1996) 3140–3142; doi:10.1107/S0108270196010244

data_2005796
_publ_section_title
;
 10-(<i>N</i>-Carboxymethylcarbamoyl)-3,7-bis(dimethylamino)phenothiazine
 (CCAP)--Ethanol (1/1), C~19~H~22~N~4~O~3~S.C~2~H~6~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3140
_journal_page_last               3142
_journal_paper_doi               10.1107/S0108270196010244
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C19 H22 N4 O3 S, C2 H6 O'
_chemical_formula_moiety         'C19 H22 N4 O3 S, C2 H6 O'
_chemical_formula_sum            'C21 H28 N4 O4 S'
_chemical_formula_weight         432.54
_chemical_name_systematic
;
3,7-bis(dimethylamino)-(N-carboxymethyl)phenothiazine-10-carboxamide
;
_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                100.04(1)
_cell_angle_beta                 95.75(2)
_cell_angle_gamma                79.02(2)
_cell_formula_units_Z            2
_cell_length_a                   9.842(4)
_cell_length_b                   15.775(2)
_cell_length_c                   7.382(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(5)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     1105.2(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement
'TEXSAN LS (Molecular Structure Corporation, 1992)'
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      293(3)
_diffrn_measurement_device       'Enraf-Nonius Turbo-CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4847
_diffrn_reflns_theta_max         74
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        4.95
_diffrn_standards_interval_count 30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.46
_refine_ls_extinction_coef       306(2)
_refine_ls_extinction_method     'Zachariasen (1968), type 2'
_refine_ls_goodness_of_fit_obs   2.76
_refine_ls_hydrogen_treatment    'H atoms were refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         3599
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.65
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w = 1/[\s(F)^2^]'
_refine_ls_wR_factor_obs         0.087
_reflns_number_observed          3599
_reflns_number_total             4480
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            mu1269.cif
_cod_data_source_block           CCAP
_cod_original_cell_volume        1105.4(5)
_cod_database_code               2005796