Hydrogen bonding in two tetracyclic indole alkaloids
Varma, Ashok K.; Nangia, Ashwini; Desiraju, Gautam R.; Giri, Venkatachalam S.; Jaisankar, Parasuraman; Acta Crystallographica Section C 57 (2001) 97–99; doi:10.1107/S0108270100014220

data_2011709
_publ_section_title
;
 Hydrogen bonding in two tetracyclic indole alkaloids
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              97
_journal_page_last               99
_journal_paper_doi               10.1107/S0108270100014220
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C17 H14 N2 O2 , H2 O'
_chemical_formula_sum            'C17 H16 N2 O3'
_chemical_formula_weight         296.32
_chemical_melting_point          543
_chemical_name_common
;
3-Acetyl-4-oxo-6,7-dihydro-12H-indolo[2,3-a]quinolizine monohytrate
;
_chemical_name_systematic
;
3-Acetyl-4-oxo-6,7-dihydro-12H-indolo[2,3-a]quinolizine monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.82(3)
_cell_angle_beta                 108.84(3)
_cell_angle_gamma                90.96(3)
_cell_formula_units_Z            2
_cell_length_a                   7.307(15)
_cell_length_b                   9.405(2)
_cell_length_c                   10.989(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.24
_cell_measurement_theta_min      9.12
_cell_volume                     711.4(15)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XTAL (Hall et al., 1995)'
_computing_molecular_graphics    'PLUTON-(C) (Spek, 1979-1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0909
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2490
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             312
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .28
_refine_diff_density_max         .245
_refine_diff_density_min         -.196
_refine_ls_extinction_coef       .038(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.156
_refine_ls_R_factor_all          .1574
_refine_ls_R_factor_gt           .0624
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0604P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1668
_refine_ls_wR_factor_ref         .1167
_reflns_number_gt                1072
_reflns_number_total             2490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1299.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '543K' was changed to '543' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '543K' was changed to '543' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_cell_volume        712(2)
_cod_original_sg_symbol_H-M      'P - 1'
_cod_database_code               2011709
_cod_database_fobs_code          2011709