Crystal structure of 11-(p-coumaroyloxy)-tremetone, C22H20O5
Brito, Iván; Simirgiotis, Mario; Muñoz, Rubén; Benites, Julio; Pasten, Leyla; Bórquez, Jorge; Cárdenas, Alejandro; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 13–14; doi:10.1515/ncrs-2016-0105

data_8106415
_publ_section_title
;
 Crystal structure of 11-(p-coumaroyloxy)-tremetone, C22H20O5
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              13
_journal_page_last               14
_journal_paper_doi               10.1515/ncrs-2016-0105
_journal_volume                  232
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C22 H20 O5'
_chemical_formula_sum            'C22 H20 O5'
_chemical_formula_weight         364.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2039(3)
_cell_length_b                   13.1634(8)
_cell_length_c                   22.8258(12)
_cell_measurement_reflns_used    13524
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      58.000
_cell_measurement_theta_min      4.012
_cell_volume                     1864.06(17)
_computing_cell_refinement       APEX2[5]
_computing_data_collection       APEX2[5]
_computing_data_reduction        APEX2[5]
_computing_molecular_graphics    'Olex2 [6]'
_computing_publication_material  'Olex2 [6]'
_computing_structure_refinement  'SHELXL-2015 [4]'
_computing_structure_solution    'ShelXT [4]'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.787
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS D8-Venture,Triumph-I\mS-Cu'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1414
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.787
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15024
_diffrn_reflns_point_group_measured_fraction_full 0.777
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.627
_diffrn_reflns_theta_min         3.873
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       Block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 500 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       0.0036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0470P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.690
_reflns_Friedel_fraction_full    0.762
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                1638
_reflns_number_total             2635
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0105_suppl.cif
_cod_data_source_block           cu_jb2_0m
_cod_database_code               8106415
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.965
_shelxl_version_number           2013-4
_shelx_res_checksum              64998
_shelx_hkl_checksum              45442
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n