Ethyl (<i>E</i>)-3-(anthracen-9-yl)prop-2-enoate
Bugenhagen, Bernhard; Al Jasem, Yosef; al Hindawi, Bassam; Al Rawashdeh, Nathir; Thiemann, Thies; Acta Crystallographica Section E 69 (2013) o130–o131; doi:10.1107/S1600536812051033

data_2237146
_publ_section_title
;
 Ethyl (<i>E</i>)-3-(anthracen-9-yl)prop-2-enoate
;
_journal_coeditor_code           GK2545
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o130
_journal_page_last               o131
_journal_paper_doi               10.1107/S1600536812051033
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H16 O2'
_chemical_formula_moiety         'C19 H16 O2'
_chemical_formula_sum            'C19 H16 O2'
_chemical_formula_weight         276.32
_chemical_melting_point          353.6
_chemical_name_common            ethyl-3-(9-anthracenyl)acrylate
_chemical_name_systematic
;
Ethyl (<i>E</i>)-3-(anthracen-9-yl)prop-2-enoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.389(4)
_cell_angle_beta                 84.620(4)
_cell_angle_gamma                70.771(5)
_cell_formula_units_Z            4
_cell_length_a                   8.8700(5)
_cell_length_b                   12.8918(7)
_cell_length_c                   13.1062(7)
_cell_measurement_reflns_used    4999
_cell_measurement_temperature    290.73(10)
_cell_measurement_theta_max      76.1362
_cell_measurement_theta_min      3.6373
_cell_volume                     1405.28(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and <i>Mercury</i> (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) within
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      290.73(10)
_diffrn_detector_area_resol_mean 10.4127
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Agilent SuperNova Dual 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  0.0251
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11350
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         66.00
_diffrn_reflns_theta_min         3.64
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            'translucent intense yellow'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+2.0996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                4250
_reflns_number_total             4901
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2545.cif
_cod_data_source_block           I
_cod_original_cell_volume        1405.28(13)
_cod_database_code               2237146
_cod_database_fobs_code          2237146