Efficient synthesis and evaluation of antitumor activities of novel functionalized 1,8-naphthyridine derivatives.
Fu, Lei; Feng, Xian; Wang, Jian-Jun; Xun, Zhan; Hu, Jun-Die; Zhang, Juan-Juan; Zhao, Yan-Wei; Huang, Zhi-Bin; Shi, Da-Qing; ACS combinatorial science 17 (2015) 24–31; doi:10.1021/co500120b

data_4512424
_publ_section_title
;
 Efficient synthesis and evaluation of antitumor activities of novel
 functionalized 1,8-naphthyridine derivatives.
;
_journal_issue                   1
_journal_name_full               'ACS combinatorial science'
_journal_page_first              24
_journal_page_last               31
_journal_paper_doi               10.1021/co500120b
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C29 H33 N O4'
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_cell_length_a                   12.9044(9)
_cell_length_b                   12.0994(5)
_cell_length_c                   17.6179(10)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    293(2)
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_cell_volume                     2576.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0234
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_diffrn_reflns_number            12276
_diffrn_reflns_theta_full        25.12
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_exptl_absorpt_coefficient_mu    0.078
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_exptl_absorpt_correction_T_min  0.87856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
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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^)+(0.0522P)^2^+0.8142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                3513
_reflns_number_total             4588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            co500120b_si_005.cif
_cod_data_source_block           g120713b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512423--4512424.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4512424