A Formal Synthesis of Lavendamycin Methyl Ester, Nitramarine, and Their Analogues: A Povarov Approach
Subburethinam Ramesh; Rajagopal Nagarajan; Journal of Organic Chemistry 78 (2013) 545–558; doi:10.1021/jo302389s

data_4027863
_publ_section_title
;
 A Formal Synthesis of Lavendamycin Methyl Ester, Nitramarine, and Their
 Analogues: A Povarov Approach
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              545
_journal_page_last               558
_journal_paper_doi               10.1021/jo302389s
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C22 H16 Br N3 O3'
_chemical_formula_sum            'C22 H16 Br N3 O3'
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 ? 
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3162
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0476
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.2297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                2630
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo302389s_si_002.cif
_cod_data_source_block           rn83
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_cod_database_code               4027863