Ethyl 3-(10-bromoanthracen-9-yl)-5-methyl-1,2-oxazole-4-carboxylate
Li, Chun; Campbell, Michael J.; Weaver, Matthew J.; Duncan, Nathan S.; Hunting, Janet L.; Natale, Nicholas R.; Acta Crystallographica Section E 69 (2013) o1804–o1805; doi:10.1107/S1600536813031395

data_2238848
_publ_section_title
;
 Ethyl 3-(10-bromoanthracen-9-yl)-5-methyl-1,2-oxazole-4-carboxylate
;
_journal_coeditor_code           CV5433
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1804
_journal_page_last               o1805
_journal_paper_doi               10.1107/S1600536813031395
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H16 Br N O3'
_chemical_formula_moiety         'C21 H16 Br N O3'
_chemical_formula_sum            'C21 H16 Br N O3'
_chemical_formula_weight         410.26
_chemical_name_systematic
;
Ethyl 3-(10-bromoanthracen-9-yl)-5-methyl-1,2-oxazole-4-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.4190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.84370(10)
_cell_length_b                   16.7099(2)
_cell_length_c                   11.7157(2)
_cell_measurement_reflns_used    330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4948
_cell_measurement_theta_min      0.3361
_cell_volume                     1729.77(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD'
_diffrn_measurement_method       '\p and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34958
_diffrn_reflns_theta_full        28.285
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         2.124
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.474
_exptl_crystal_size_min          0.376
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+1.2294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                4128
_reflns_number_total             4290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5433.cif
_cod_data_source_block           I
_cod_database_code               2238848
_shelx_estimated_absorpt_t_min   0.386
_shelx_estimated_absorpt_t_max   0.466
_shelx_hkl_checksum              39465
_shelx_res_checksum              90426
_shelxl_version_number           .2013