Discovery of a tetrazolyl β-carboline with <i>in vitro</i> and <i>in vivo</i> osteoprotective activity under estrogen-deficient conditions.
Karvande, Anirudha; Khan, Shahnawaz; Khan, Irfan; Singh, Deepti; Khedgikar, Vikram; Kushwaha, Priyanka; Ahmad, Naseer; Kothari, Priyanka; Dhasmana, Anupam; Kant, Ruchir; Trivedi, Ritu; Chauhan, Prem M. S.; MedChemComm 9 (2018) 1213–1225; doi:10.1039/c8md00109j

data_7121827
_publ_section_title
;
 Discovery of a tetrazolyl \b-carboline with <i>in vitro</i> and <i>in
 vivo</i> osteoprotective activity under estrogen-deficient conditions.
;
_journal_issue                   7
_journal_name_full               MedChemComm
_journal_page_first              1213
_journal_page_last               1225
_journal_paper_doi               10.1039/c8md00109j
_journal_volume                  9
_journal_year                    2018
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C27 H29 N7 O2'
_chemical_formula_sum            'C27 H29 N7 O2'
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_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-04-07 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.477(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   9.916(2)
_cell_length_c                   25.156(5)
_cell_measurement_reflns_used    2005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6152
_cell_measurement_theta_min      2.2071
_cell_volume                     2448.0(9)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-NT(Bruker, 1997)'
_computing_publication_material  'SHELXTL-NT(Bruker, 1997)'
_computing_structure_refinement  'SHELXTL-NT(Bruker, 1997)'
_computing_structure_solution    'SHELXTL-NT(Bruker, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15541
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         2.21
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1024
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6035
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_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                3730
_reflns_number_total             6035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8md00109j2.cif
_cod_data_source_block           23janbm
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121827.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7121827