Crystal structures of 1-bromo-3,5-bis(4,4-dimethyl-1,3-oxazolin-2-yl)benzene 0.15-hydrate and 3,5-bis(4,4-dimethyl-1,3-oxazolin-2-yl)-1-iodobenzene
Stein, Timo; Hoffmann, Frank; Fröba, Michael; Acta Crystallographica Section E 71 (2015) 1125–1131; doi:10.1107/S2056989015016059

data_2241147
_publ_section_title
;
 Crystal structures of
 1-bromo-3,5-bis(4,4-dimethyl-1,3-oxazolin-2-yl)benzene 0.15-hydrate and
 3,5-bis(4,4-dimethyl-1,3-oxazolin-2-yl)-1-iodobenzene
;
_journal_coeditor_code           LH5783
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1125
_journal_page_last               1131
_journal_paper_doi               10.1107/S2056989015016059
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H19 Br N2 O2, 0.15H2 O'
_chemical_formula_moiety         'C16 H19 Br N2 O2, 0.15(H2 O)'
_chemical_formula_sum            'C16 H19.3 Br N2 O2.15'
_chemical_formula_weight         353.94
_chemical_name_systematic
;
1-Bromo-3,5-bis(4,4-dimethyl-1,3-oxazolin-2-yl)benzene
0.15-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.496(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.06610(10)
_cell_length_b                   16.2960(2)
_cell_length_c                   11.04000(10)
_cell_measurement_reflns_used    11733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.7760
_cell_measurement_theta_min      3.2150
_cell_volume                     1647.97(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), OLEX2 (Dolomanov <i>et al.</i>,  2009),
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4127
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29541
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.496
_diffrn_reflns_theta_min         3.219
_exptl_absorpt_coefficient_mu    2.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPRO; Agilent, 2013)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+1.5569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                4598
_reflns_number_total             5438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5783sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1647.96(4)
_cod_original_formula_sum        'C16 H19.30 Br N2 O2.15'
_cod_database_code               2241147
_cod_database_fobs_code          2241147
_shelx_estimated_absorpt_t_min   0.483
_shelx_estimated_absorpt_t_max   0.825
_shelx_hkl_checksum              2330
_shelx_res_checksum              94958