Synthetic Studies toward the Citrinadin A and B Core Architecture.
Mundal, Devon A.; Sarpong, Richmond; Organic letters 15 (2013) 4952–4955; doi:10.1021/ol402177a

data_1512337
_publ_section_title
;
 Synthetic Studies toward the Citrinadin A and B Core Architecture.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4952
_journal_page_last               4955
_journal_paper_doi               10.1021/ol402177a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C26 H34 N2 O5'
_chemical_formula_weight         454.55
_chemical_name_common            DM02-176B
_chemical_name_systematic
; 
 sarpong40 
;
_space_group.centring_type       P
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                102.455(3)
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_cell_length_a                   10.8816(7)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      4.16
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    ORTEP-32
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0202
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_diffrn_refln_scan_rate          10
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_source                   'microfocus rotating anode'
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+1.1691P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7604
_reflns_number_total             8373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol402177a_si_002.cif
_cod_data_source_block           sarpong40
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_database_code               1512337
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2012-9
_shelx_res_checksum              3457
_shelx_hkl_checksum              96411