Syntheses of 3-acetoacetylaminobenzo[b]furan derivatives having cysteinyl leukotriene 2 receptor antagonistic activity.
Ando, Kumiko; Tsuji, Eriko; Ando, Yuko; Kuwata, Noriko; Kunitomo, Jun-Ichi; Yamashita, Masayuki; Ohta, Shunsaku; Kohno, Shigekatsu; Ohishi, Yoshitaka; Organic & biomolecular chemistry 2 (2004) 625–635; doi:10.1039/b312682j

data_7150324
_publ_section_title
;
 Syntheses of 3-acetoacetylaminobenzo[b]furan derivatives having
 cysteinyl leukotriene 2 receptor antagonistic activity.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              625
_journal_page_last               635
_journal_paper_doi               10.1039/b312682j
_journal_volume                  2
_journal_year                    2004
_chemical_formula_moiety         'C29 H26 N4 O5 '
_chemical_formula_sum            'C29 H26 N4 O5'
_chemical_formula_weight         510.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.926(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.709(3)
_cell_length_b                   7.553(2)
_cell_length_c                   19.656(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      29.1
_cell_volume                     2581.5(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_number            5184
_diffrn_reflns_theta_full        67.57
_diffrn_reflns_theta_max         67.57
_diffrn_standards_decay_%        0.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.765(mm-1)
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_min         -0.84
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_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.491
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         4619
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                2515
_reflns_number_total             4619
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        2581.5(7)
_cod_original_formula_sum        'C29 H26 N4 O5 '
_cod_database_code               7150324