Four 2-amino-6-aryl-4-methoxy-11<i>H</i>-pyrimido[4,5-<i>b</i>][1,4]benzodiazepines: similar molecular structures but different crystal structures
Rodríguez, Ricaurte; Cobo, Justo; Nogueras, Manuel; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 64 (2008) o643–o648; doi:10.1107/S010827010803669X

data_2016878
_publ_section_title
;Four
 2-amino-6-aryl-4-methoxy-11<i>H</i>-pyrimido[4,5-<i>b</i>][1,4]benzodiazepines:
 similar molecular structures but different crystal structures
;
_journal_coeditor_code           SK3273
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o643
_journal_page_last               o648
_journal_paper_doi               10.1107/S010827010803669X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H14 N6 O3'
_chemical_formula_moiety         'C18 H14 N6 O3'
_chemical_formula_sum            'C18 H14 N6 O3'
_chemical_formula_weight         362.35
_chemical_name_systematic
;
2-Amino-4-methoxy-6-(3-nitrophenyl)-11<i>H</i>-pyrimido[4,5-
<i>b</i>][1,4]benzodiazepine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.22(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.047(4)
_cell_length_b                   13.502(7)
_cell_length_c                   16.418(5)
_cell_measurement_reflns_used    3467
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.91
_cell_volume                     1561.8(13)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement
'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24447
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.91
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0947P)^2^+0.1349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                1748
_reflns_number_total             3467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3273.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016878
_cod_database_fobs_code          2016878