(<i>Z</i>)-Ethyl 2-hydroxy-4-oxo-4-(1,4,5,6,8-pentamethoxynaphthalen-2-yl)but-2-enoate
Pillay, Adushan; Khorasani, Sanaz; de Koning, Charles B.; Acta Crystallographica Section E 69 (2013) o54–o55; doi:10.1107/S1600536812049203

data_2237125
_publ_section_title
;
 (<i>Z</i>)-Ethyl
 2-hydroxy-4-oxo-4-(1,4,5,6,8-pentamethoxynaphthalen-2-yl)but-2-enoate
;
_journal_coeditor_code           BT6876
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o54
_journal_page_last               o55
_journal_paper_doi               10.1107/S1600536812049203
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H24 O9'
_chemical_formula_moiety         'C21 H24 O9'
_chemical_formula_sum            'C21 H24 O9'
_chemical_formula_weight         420.40
_chemical_name_systematic
;
(<i>Z</i>)-Ethyl 2-hydroxy-4-oxo-4-(1,4,5,6,8-pentamethoxynaphthalen-2-yl)but-
2-enoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.002(4)
_cell_angle_beta                 93.080(4)
_cell_angle_gamma                98.748(4)
_cell_formula_units_Z            4
_cell_length_a                   6.8019(4)
_cell_length_b                   12.3042(6)
_cell_length_c                   24.3971(12)
_cell_measurement_reflns_used    1943
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.62
_cell_volume                     1980.67(18)
_computing_cell_refinement       'SAINT-NT (Bruker, 2005b)'
_computing_data_collection       'APEX2 (Bruker, 2005a)'
_computing_data_reduction        'SAINT-NT (Bruker, 2005b)'
_computing_molecular_graphics
'<i>PLATON</i> (Spek, 2009) and <i>SCHAKAL99</i> (Keller, 1999)'
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.1376
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19594
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7793
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0343P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                3172
_reflns_number_total             7793
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6876.cif
_cod_data_source_block           I
_cod_database_code               2237125
_cod_database_fobs_code          2237125