Five closely related 4-chloro-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepines: similar molecular structures but different supramolecular assemblies
Acosta, Lina M.; Jurado, Jorge; Palma, Alirio; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615020811

data_2020297
_publ_section_title
;
 Five closely related
 4-chloro-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepines:
 similar molecular structures but different supramolecular assemblies
;
_journal_coeditor_code           YF3094
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615020811
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H20 Cl N3 O'
_chemical_formula_moiety         'C21 H20 Cl N3 O'
_chemical_formula_sum            'C21 H20 Cl N3 O'
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_chemical_name_systematic
(6<i>RS</i>)-4-Chloro-8-methoxy-6,11-dimethyl-2-phenyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)
;
_computing_data_collection
;
COLLECT (Nonius, 1999)
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_computing_data_reduction
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EVALCCD (Duisenberg <i>et al.</i>,  2003)
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_computing_molecular_graphics
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PLATON (Spek, 2009)
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_computing_publication_material
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SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015)
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_computing_structure_solution
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SHELXS97 (Sheldrick, 2008)
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_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         26.047
_diffrn_reflns_theta_min         2.834
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.225
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_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
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_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w = 1/[\s^2^(Fo^2^)+(0.0291P)^2^+2.4700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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_cod_database_code               2020297
_cod_database_fobs_code          2020297
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              69120
_shelx_res_checksum              43868
_shelxl_version_number           2.014