Preparation of 3-acetoacetylaminobenzo[b]furan derivatives with cysteinyl leukotriene receptor 2 antagonistic activity
Tsuji, Eriko; Ando, Kumiko; Kunitomo, Jun-ichi; Yamashita, Masayuki; Ohta, Shunsaku; Kohno, Shigekatsu; Ohishi, Yoshitaka; Organic & Biomolecular Chemistry 1 (2003) 3139–; doi:10.1039/b307468d

data_7151547
_publ_section_title
;
 Preparation of 3-acetoacetylaminobenzo[b]furan derivatives with
 cysteinyl leukotriene receptor 2 antagonistic activity
;
_journal_issue                   18
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              3139
_journal_paper_doi               10.1039/b307468d
_journal_volume                  1
_journal_year                    2003
_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'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI91
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_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
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.84
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.491
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     344
_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^)
_cod_data_source_file            b307468d.txt
_cod_data_source_block           master_file_afc7*.xtl
_cod_depositor_comments
;
 The following values were removed from the '_geom_hbond' loop since
 they were incomprehensible:
 # O(2) N(2) 2.676(2) . . . 0.3571 0.5537 0.4280 122.273 no
 # O(2) N(3) 3.582(4) . . . 0.3999 0.6063 0.4314 122.273 no
 # O(3) O(4) 2.528(3) . . . 0.3942 0.4388 0.1881 122.273 no
 # N(3) O(2) 3.582(4) . . . 0.5114 0.6303 0.3655 122.273 no
 # N(3) N(2) 3.446(4) . . . 0.5301 0.6006 0.3321 122.273 no

 Antanas Vaitkus,
 2017-03-04

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               7151547