3,3'-(Ethane-1,2-diyl)bis(6-methoxy-3,4-dihydro-2<i>H</i>-1,3-benzoxazine) monohydrate
Rivera, Augusto; Camacho, Jairo; Ríos-Motta, Jaime; Kučeraková, Monika; Dušek, Michal; Acta Crystallographica Section E 68 (2012) o2734–; doi:10.1107/S1600536812035519

data_2236147
_publ_section_title
;
 3,3'-(Ethane-1,2-diyl)bis(6-methoxy-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
 monohydrate
;
_journal_coeditor_code           BX2424
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2734
_journal_paper_doi               10.1107/S1600536812035519
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H24 N2 O4, H2 O'
_chemical_formula_moiety         'C20 H24 N2 O4, H2 O'
_chemical_formula_sum            'C20 H26 N2 O5'
_chemical_formula_weight         374.4
_chemical_name_systematic
;
3,3'-(Ethane-1,2-diyl)bis(6-methoxy-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
monohydrate
;
_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                 91.153(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.2999(9)
_cell_length_b                   5.2132(2)
_cell_length_c                   11.6058(4)
_cell_measurement_reflns_used    10577
_cell_measurement_temperature    119.9(6)
_cell_measurement_theta_max      67.03
_cell_measurement_theta_min      2.92
_cell_volume                     1832.87(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2005)'
_computing_publication_material
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    '<i>Superflip</i> (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      119.9
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18257
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.15
_diffrn_reflns_theta_max         67.15
_diffrn_reflns_theta_min         2.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.3565
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       13E2(3)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.75
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    49
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0147
_refine_ls_shift/su_mean         0.0012
_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          0.0905
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                1440
_reflns_number_total             1639
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bx2424.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236147
_cod_database_fobs_code          2236147