<i>N</i>-(2-Dimethoxymethyl-3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2<i>H</i>-1-benzopyran-4-yl)acetamide
Yoon, Tae-Sung; Yoo, Sung Eun; Shin, Whanchul; Acta Crystallographica Section C 54 (1998) 1146–1148; doi:10.1107/S0108270198000250

data_2007548
_publ_section_title
<i>N</i>-(2-Dimethoxymethyl-3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2<i>H</i>-1-benzopyran-4-yl)acetamide
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1146
_journal_page_last               1148
_journal_paper_doi               10.1107/S0108270198000250
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C15 H20 N2 O7'
_chemical_formula_sum            'C15 H20 N2 O7'
_chemical_formula_weight         340.33
_chemical_name_systematic
;
(2R, 3R, 4R)-
cis-4-acetamido-3-hydroxy-2-dimethoxymethyl-2-methyl-
6-nitro-3,4-dihydro-2H-1-benzopyran
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.579(3)
_cell_length_b                   10.124(3)
_cell_length_c                   15.147(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.92
_cell_measurement_theta_min      7.72
_cell_volume                     1622.3(7)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program (Yoon et al., 1994)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Rigaku AFC4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1709
_diffrn_reflns_reduction_process
;
 a local program (Yoon, Kim & Shin, 1994)
;
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      1.39(2)
_exptl_crystal_density_method    'flotation in cyclohexane/ethylene bromide)'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.169
_refine_ls_abs_structure_details
;
assumed from synthetically-related compounds
with known configuration
;
_refine_ls_abs_structure_Flack   -2(3)
_refine_ls_extinction_coef       0.028(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_hydrogen_treatment
'H atoms treated by a mixture of constrained and independent refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         -0.023
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.036P)^2^+0.504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.109
_refine_ls_wR_factor_obs         .0830
_reflns_number_observed          1093
_reflns_number_total             1642
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            oa1040.cif
_cod_data_source_block           oa1040
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.036P)^2^+0.504P] 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^)+(0.036P)^2^+0.504P] 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        1622.2(7)
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               2007548