(<i>E</i>)-Methyl 3-(10-bromoanthracen-9-yl)acrylate
Bugenhagen, Bernhard; Al Jasem, Yosef; al Hindawi, Bassam; Al Rawashdeh, Nathir; Thiemann, Thies; Acta Crystallographica Section E 69 (2013) o1138–o1139; doi:10.1107/S1600536813016905

data_2238164
_publ_section_title
;
 (<i>E</i>)-Methyl 3-(10-bromoanthracen-9-yl)acrylate
;
_journal_coeditor_code           GK2574
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1138
_journal_page_last               o1139
_journal_paper_doi               10.1107/S1600536813016905
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H13 Br O2'
_chemical_formula_moiety         'C18 H13 Br O2'
_chemical_formula_sum            'C18 H13 Br O2'
_chemical_formula_weight         341.19
_chemical_melting_point          425
_chemical_name_systematic
;
Methyl 3-(10-bromoanthracen-9-yl)prop-2-enoate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.5848(4)
_cell_length_b                   5.32093(5)
_cell_length_c                   13.07100(10)
_cell_measurement_reflns_used    13502
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3340
_cell_measurement_theta_min      4.3400
_cell_volume                     2822.67(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
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) within OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.4127
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9957
_diffrn_measurement_device_type
;
Oxford Diffraction SuperNova, Dual, Cu at
zero,
Atlas
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25313
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.342
_diffrn_reflns_theta_min         4.358
_exptl_absorpt_coefficient_mu    3.978
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+4.4132P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                2900
_reflns_number_total             2961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2574.cif
_cod_data_source_block           I
_cod_original_cell_volume        2822.67(5)
_cod_database_code               2238164
_cod_database_fobs_code          2238164
_shelxl_version_number           20.13