Coumurrayin
Rajnikant; Gupta, V. K.; Singh, A.; Lal, M.; Varghese, B.; Acta Crystallographica Section C 52 (1996) 2272–2274; doi:10.1107/S0108270196004209

data_2005436
_publ_section_title
;
 Coumurrayin
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2272
_journal_page_last               2274
_journal_paper_doi               10.1107/S0108270196004209
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H18 O4'
_chemical_formula_weight         274.3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                102.95(1)
_cell_angle_beta                 95.58(1)
_cell_angle_gamma                98.54(1)
_cell_formula_units_Z            2
_cell_length_a                   7.085(1)
_cell_length_b                   9.836(1)
_cell_length_c                   10.704(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      4.8
_cell_volume                     712.29(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'Locally written program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_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       -12
_diffrn_reflns_number            2504
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'white transparent'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      1.288
_exptl_crystal_density_method    'flotation in n-hexane + CCl~4~'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.90
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     247
_refine_ls_number_reflns         1900
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         '0.718 for U13(C5')'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;                    1/[\s^2^(F~o~)^2^+(0.0776P)^2^+0.045P] where P =
(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.144
_reflns_number_observed          1900
_reflns_number_total             2306
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            vj1039.cif
_cod_data_source_block           vj1039a
_cod_original_cell_volume        712.3
_cod_database_code               2005436