Synthesis of oxazolidinones initiated by regio- and diastereo-controlled crotylation of alpha-dicarbonyl compounds.
Shibata, Ikuya; Kojima, Ryota; Tsunoi, Shinji; Nozaki, Takashi; Watanabe, Tomonari; Ninomiya, Atsushi; Yasuda, Makoto; Baba, Akio; Organic & biomolecular chemistry 8 (2010) 2009–2011; doi:10.1039/c000197j

data_7153334
_publ_section_title
;
 Synthesis of oxazolidinones initiated by regio- and diastereo-controlled
 crotylation of alpha-dicarbonyl compounds.
;
_journal_issue                   9
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2009
_journal_page_last               2011
_journal_paper_doi               10.1039/c000197j
_journal_volume                  8
_journal_year                    2010
_chemical_formula_moiety         'C25 H22 I N O3 '
_chemical_formula_sum            'C25 H22 I N O3'
_chemical_formula_weight         511.36
_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                 95.8569(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6009(1)
_cell_length_b                   25.4575(3)
_cell_length_c                   13.4714(2)
_cell_measurement_reflns_used    33037
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.7
_cell_volume                     2251.95(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26912
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.941
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     359
_refine_ls_number_reflns         3717
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.0061
_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         0.1224
_reflns_number_gt                3717
_reflns_number_total             6876
_reflns_threshold_expression     F^2^>4.0\s(F^2^)
_cod_data_source_file            c000197j.txt
_cod_data_source_block           n654-061021
_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        2251.94(5)
_cod_original_formula_sum        'C25 H22 I N O3 '
_cod_database_code               7153334