Crystal structures of methyl 3-phenyl-4,5-dihydro-1<i>H</i>,3<i>H</i>-benzo[4,5]imidazo[2,1-<i>c</i>][1,4]oxazepine-4-carboxylate and methyl 1-methyl-3-phenyl-4,5-dihydro-1<i>H</i>,3<i>H</i>-benzo[4,5]imidazo[2,1-<i>c</i>][1,4]oxazepine-4-carboxylate
Govindaraj, J.; Raja, R.; Suresh, M.; Raghunathan, R.; SubbiahPandi, A.; Acta Crystallographica Section E 70 (2014) 316–318; doi:10.1107/S1600536814021655

data_2240059
_publ_section_title
;
 Crystal structures of methyl
 3-phenyl-4,5-dihydro-1<i>H</i>,3<i>H</i>-benzo[4,5]imidazo[2,1-<i>c</i>][1,4]oxazepine-4-carboxylate
 and methyl
 1-methyl-3-phenyl-4,5-dihydro-1<i>H</i>,3<i>H</i>-benzo[4,5]imidazo[2,1-<i>c</i>][1,4]oxazepine-4-carboxylate
;
_journal_coeditor_code           SU2789
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              316
_journal_page_last               318
_journal_paper_doi               10.1107/S1600536814021655
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H20 N2 O3'
_chemical_formula_moiety         'C20 H20 N2 O3'
_chemical_formula_sum            'C20 H20 N2 O3'
_chemical_formula_weight         336.38
_chemical_name_systematic
'Methyl 1-methyl-3-phenyl-4,5-dihydro-1<i>H</i>,3<i>H</i>-benzo[4,5]imidazo[2,1-<i>c</i>][1,4]oxazepine-4-carboxylate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1115(7)
_cell_length_b                   9.6470(8)
_cell_length_c                   19.4856(15)
_cell_measurement_reflns_used    2958
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.09
_cell_volume                     1712.8(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30423
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+0.3064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                2958
_reflns_number_total             3847
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2789sup1.cif
_cod_data_source_block           II
_cod_database_code               2240059
_cod_database_fobs_code          2240059