3,3'-Ethylenebis(3,4-dihydro-6-chloro-2<i>H</i>-1,3-benzoxazine)
Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Dušek, Michal; Fejfarová, Karla; Acta Crystallographica Section E 66 (2010) o1134–; doi:10.1107/S1600536810014248

data_2225836
_publ_section_title
;
 3,3'-Ethylenebis(3,4-dihydro-6-chloro-2<i>H</i>-1,3-benzoxazine)
;
_journal_coeditor_code           FJ2292
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1134
_journal_paper_doi               10.1107/S1600536810014248
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H18 Cl2 N2 O2'
_chemical_formula_moiety         'C18 H18 Cl2 N2 O2'
_chemical_formula_sum            'C18 H18 Cl2 N2 O2'
_chemical_formula_weight         365.3
_chemical_name_systematic
;
3,3'-Ethylenebis(3,4-dihydro-6-chloro-2<i>H</i>-1,3-benzoxazine)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.449(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9920(5)
_cell_length_b                   5.8884(2)
_cell_length_c                   17.8813(5)
_cell_measurement_reflns_used    10117
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.8336
_cell_measurement_theta_min      3.0321
_cell_volume                     1629.03(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.86
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with an Atlas (Gemini ultra Cu)
detector
;
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0058
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12716
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2008). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.13
_diffrn_reflns_theta_max         75.13
_diffrn_reflns_theta_min         5.42
_exptl_absorpt_coefficient_mu    3.699
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis Pro (Oxford Diffraction, 2009), using a multifaceted crystal
model based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.2973
_exptl_crystal_size_mid          0.1944
_exptl_crystal_size_min          0.1167
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.26
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    36
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.0144
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0016I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                1344
_reflns_number_total             1442
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fj2292.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225836
_cod_database_fobs_code          2225836