Synthesis of Methoxyfumimycin with 1,2-Addition to Ketimines
Patrick J. Gross; Caroline E. Hartmann; Martin Nieger; Stefan Bräse; Journal of Organic Chemistry 75 (2010) 229–232; doi:10.1021/jo902026s

data_4025128
_publ_contact_author
;
        Martin Nieger
        Laboratory of Inorganic Chemistry
        Department of Chemistry
        Universitity of Helsinki
        P.O. Box 55
        FIN-00014 University of Helsinki
        Finland
;
_publ_contact_author_email       martin.nieger@helsinki.fi
_publ_contact_author_fax         '++358 9 191 50198'
_publ_contact_author_phone       '++358 9 191 50223'
_publ_section_title
;
 Synthesis of Methoxyfumimycin with 1,2-Addition to Ketimines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              229
_journal_page_last               232
_journal_paper_doi               10.1021/jo902026s
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C25 H24 N O5 P'
_chemical_formula_sum            'C25 H24 N O5 P'
_chemical_formula_weight         449.42
_chemical_name_systematic
; 
 (E)-N-(5-hydroxy-6-methoxy-3-methyl-2-oxo-4-(prop-1-enyl)-2,3-dihydro-
 benzofuran-3-yl)-P,P-diphenylphosphinic amide
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_beta                 105.95(1)
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_computing_cell_refinement       'EVALCCD (Duisenberg et al., 2003)'
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_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
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_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.50
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_refine_diff_density_max         0.795
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_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9958
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_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+1.7050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                7695
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo902026s_si_001_2.cif
_cod_data_source_block           sb093_hy_compound_18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
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 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        2192.7(3)
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