Investigation of Three Stilbene Derivatives by X-ray Crystallography and NMR Spectroscopy
Stomberg, Rolf; Li, Shiming; Lundquist, Knut; Albinsson, Bo; Acta Crystallographica Section C 54 (1998) 1929–1934; doi:10.1107/S0108270198008877

data_2007998
_publ_section_title
;
 Investigation of Three Stilbene Derivatives by X-ray Crystallography
 and NMR Spectroscopy
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1929
_journal_page_last               1934
_journal_paper_doi               10.1107/S0108270198008877
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C19 H20 O5'
_chemical_formula_sum            'C19 H20 O5'
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_chemical_melting_point          374.5(5)
_chemical_name_systematic
;
(E)-2-Acetoxy-3,3',4'-trimethoxystilbene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_method           SHELXL
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_cell_angle_gamma                77.483(7)
_cell_formula_units_Z            4
_cell_length_a                   12.4168(7)
_cell_length_b                   12.9562(7)
_cell_length_c                   12.2833(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      21.8
_cell_volume                     1766.1(2)
_computing_cell_refinement       TEXSAN
_computing_data_collection
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0469
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         62.55
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   'psi-scan (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'fragment of prism'
_exptl_crystal_F_000             696
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_exptl_crystal_size_min          0.25
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_refine_ls_extinction_coef       0.0102(6)
_refine_ls_extinction_method     SHELXL93
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_refine_ls_hydrogen_treatment    'H atoms riding'
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_refine_ls_R_factor_obs          0.0472
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_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.4466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1534
_refine_ls_wR_factor_obs         0.1299
_reflns_number_observed          3632
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            os1025.cif
_cod_data_source_block           2btric
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '374--375 K' was changed to
'374.5(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '374--375 K' was changed to
'374.5(5)' - the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.4466P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.4466P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1766.1(3)
_cod_database_code               2007998