Crystal structure of 2-(thiophen-3-yl)ethyl pyrene-1-carboxylate
Valderrama-García, Bianca X.; Reyes-Martínez, Reyna; Hernández-Ortega, Simón; Morales-Morales, David; Rivera, Ernesto; Acta Crystallographica Section E 71 (2015) o926–o927; doi:10.1107/S2056989015020873

data_2241487
_publ_section_title
;
 Crystal structure of 2-(thiophen-3-yl)ethyl pyrene-1-carboxylate
;
_journal_coeditor_code           BG2569
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o926
_journal_page_last               o927
_journal_paper_doi               10.1107/S2056989015020873
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C23 H16 O2 S'
_chemical_formula_moiety         'C23 H16 O2 S'
_chemical_formula_sum            'C23 H16 O2 S'
_chemical_formula_weight         356.42
_chemical_name_systematic
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2-(Thiophen-3-yl)ethyl pyrene-1-carboxylate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.020(9)
_cell_length_b                   7.576(6)
_cell_length_c                   18.521(14)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.20
_cell_volume                     1687(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009) and DIAMOND (Brandenburg, 2006)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1619
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.566
_diffrn_reflns_theta_min         2.199
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       Prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.164
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
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_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3116
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.2852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                2546
_reflns_number_total             3116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bg2569sup1.cif
_cod_data_source_block           I
_cod_database_code               2241487
_cod_database_fobs_code          2241487
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.966
_shelx_hkl_checksum              77463
_shelx_res_checksum              82417
_shelxl_version_number           2014/6