3,3'-(Ethane-1,2-diyl)bis(6-methyl-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
Rivera, Augusto; Camacho, Jairo; Ríos-Motta, Jaime; Pojarová, Michaela; Dušek, Michal; Acta Crystallographica Section E 67 (2011) o2028–; doi:10.1107/S1600536811027139

data_2231275
_publ_section_title
;
 3,3'-(Ethane-1,2-diyl)bis(6-methyl-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
;
_journal_coeditor_code           QM2015
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2028
_journal_paper_doi               10.1107/S1600536811027139
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H24 N2 O2'
_chemical_formula_moiety         'C20 H24 N2 O2'
_chemical_formula_sum            'C20 H24 N2 O2'
_chemical_formula_weight         324.41
_chemical_name_systematic
;
3,3'-(Ethane-1,2-diyl)bis(6-methyl-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.50420(10)
_cell_length_b                   5.85580(10)
_cell_length_c                   16.5519(2)
_cell_measurement_reflns_used    6632
_cell_measurement_temperature    130.0
_cell_measurement_theta_max      67.0430
_cell_measurement_theta_min      5.2245
_cell_volume                     819.90(2)
_computing_cell_refinement       'Crysalis PRO (Agilent 2011)'
_computing_data_collection       'Crysalis PRO (Agilent, 2011)'
_computing_data_reduction        'Crysalis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130.0
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method
;Rotation method data acquisition using \w
 scans
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0089
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7156
_diffrn_reflns_theta_full        67.14
_diffrn_reflns_theta_max         67.14
_diffrn_reflns_theta_min         5.37
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.4990
_exptl_crystal_size_mid          0.3246
_exptl_crystal_size_min          0.1958
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.163
_refine_ls_extinction_coef       0.033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.3441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                1429
_reflns_number_total             1452
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231275
_cod_database_fobs_code          2231275