12-Ethoxy-2,3,8,9-tetramethoxybenzo[<i>c</i>]phenanthridine dichloromethane solvate
Ronaldson, Michael; Maheux, Chad R.; Nyangulu, James M.; Cameron, T. Stanley; Aquino, Manuel A.S.; Acta Crystallographica Section E 66 (2010) o124–; doi:10.1107/S1600536809050818

data_2224696
_publ_section_title
;
 12-Ethoxy-2,3,8,9-tetramethoxybenzo[<i>c</i>]phenanthridine
 dichloromethane solvate
;
_journal_coeditor_code           LH2944
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o124
_journal_paper_doi               10.1107/S1600536809050818
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H23 N O5, C H2 Cl2'
_chemical_formula_moiety         'C23 H23 N O5, C H2 Cl2'
_chemical_formula_sum            'C24 H25 Cl2 N O5'
_chemical_formula_weight         478.37
_chemical_name_systematic
;
12-Ethoxy-2,3,8,9-tetramethoxybenzo[<i>c</i>]phenanthridine
dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.468(9)
_cell_angle_beta                 96.7300(11)
_cell_angle_gamma                103.134(6)
_cell_formula_units_Z            2
_cell_length_a                   7.6176(7)
_cell_length_b                   12.874(3)
_cell_length_c                   13.009(2)
_cell_measurement_reflns_used    2532
_cell_measurement_temperature    297.1
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      2.8
_cell_volume                     1161.3(4)
_computing_cell_refinement
;
PROCESS (Rigaku/MSC and Rigaku, 2006)
;
_computing_data_collection
;
PROCESS (Rigaku/MSC and Rigaku, 2006)
;
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC and Rigaku, 2006)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
CrystalStructure (Rigaku/MSC and Rigaku, 2006)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>, 2003)
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16719
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         35.74
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    9.5043    4.1025    7.0826
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                3144
_reflns_number_total             4984
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            lh2944.cif
_cod_data_source_block           I
_cod_original_cell_volume        1161.3(3)
_cod_original_formula_sum        'C24 H25 Cl2 N O5 '
_cod_database_code               2224696